ISDA: 9RR7

A1JIS
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIS

IUPAC Name: (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-~{N}-cyclopropyl-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)[C@@H](S[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)C1CCCCC1

InChI: InChI=1S/C24H32N4O2S/c29-24(25-19-11-12-19)23(18-9-5-2-6-10-18)31-22-15-20(13-14-30-22)28-16-21(26-27-28)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-20,22-23H,2,5-6,9-15H2,(H,25,29)/t20-,22-,23-/m0/s1

InChI Key: VEGGWRYFTHMGQW-PMVMPFDFSA-N

Physiochemical Descriptor:

Formula: C28 H35 F5 N4 O6 S

Molecular weight: 650.658

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 15

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-~{N}-cyclopropyl-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H35F5N4O6S/c1-3-36(15-4-5-15)25(40)24(27(41)6-8-28(32,33)9-7-27)44-26-23(42-2)21(22(39)19(13-38)43-26)37-12-18(34-35-37)14-10-16(29)20(31)17(30)11-14/h10-12,15,19,21-24,26,38-39,41H,3-9,13H2,1-2H3/t19-,21+,22+,23-,24-,26+/m1/s1
InChIKey	InChI	1.06	QBPVPMASDCRDCP-OGVHUYPWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(C1CC1)C(=O)[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OC)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5
SMILES	CACTVS	3.385	CCN(C1CC1)C(=O)[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2OC)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(C1CC1)C(=O)[C@H](C2(CCC(CC2)(F)F)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
SMILES	OpenEye OEToolkits	2.0.7	CCN(C1CC1)C(=O)C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC

Chemical Database Mapping

Database	Reference ID
PubChem	156636600

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