ISDA: 38LZ

A1D4K
A1D4L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4K

IUPAC Name: N-{2-[({(3aR,4R,6R,6aR)-6-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-6-cyano-2,2-dimethyltetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl)amino]-2-oxoethyl}-5-(4-fluorobenzene-1-sulfonamido)pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)c1cncc(NS(=O)(=O)c2ccccc2)c1)NC[C@H]1OC(c2ccc3cncnn23)[C@@H]2OCO[C@H]12

InChI: InChI=1S/C26H25N7O7S/c34-22(13-30-26(35)16-8-17(10-27-9-16)32-41(36,37)19-4-2-1-3-5-19)29-12-21-24-25(39-15-38-24)23(40-21)20-7-6-18-11-28-14-31-33(18)20/h1-11,14,21,23-25,32H,12-13,15H2,(H,29,34)(H,30,35)/t21-,23+,24-,25+/m1/s1

InChI Key: XOYTXCDMYHYZBE-WUEDSLEZSA-N

Physiochemical Descriptor:

Formula: C29 H28 F N9 O7 S

Molecular weight: 665.652

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 47

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{2-[({(3aR,4R,6R,6aR)-6-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-6-cyano-2,2-dimethyltetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}methyl)amino]-2-oxoethyl}-5-(4-fluorobenzene-1-sulfonamido)pyridine-3-carboxamide (non-preferred name)
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6~{a}-dihydro-3~{a}~{H}-furo[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxidanylidene-ethyl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1(C)OC2C(O1)C(OC2(C#N)c1ccc2c(N)ncnn21)CNC(=O)CNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1
InChI	InChI	1.06	InChI=1S/C29H28FN9O7S/c1-28(2)45-24-21(44-29(14-31,25(24)46-28)22-8-7-20-26(32)36-15-37-39(20)22)12-34-23(40)13-35-27(41)16-9-18(11-33-10-16)38-47(42,43)19-5-3-17(30)4-6-19/h3-11,15,21,24-25,38H,12-13H2,1-2H3,(H,34,40)(H,35,41)(H2,32,36,37)/t21-,24-,25-,29+/m1/s1
InChIKey	InChI	1.06	FJWCRNZNSHWTLY-NFCHJMJDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)O[C@@H]2[C@@H](CNC(=O)CNC(=O)c3cncc(N[S](=O)(=O)c4ccc(F)cc4)c3)O[C@](C#N)([C@@H]2O1)c5ccc6n5ncnc6N
SMILES	CACTVS	3.385	CC1(C)O[CH]2[CH](CNC(=O)CNC(=O)c3cncc(N[S](=O)(=O)c4ccc(F)cc4)c3)O[C](C#N)([CH]2O1)c5ccc6n5ncnc6N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(OC2C(OC(C2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C

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