ISDA: 9SZ2

A1JR9
ACT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JR9

IUPAC Name: 1-[bis(fluoranyl)methyl]-~{N}-[[2-[[(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1~{H}-indol-6-yl]methyl]-5-oxidanylidene-imidazo[1,2-a]pyrimidine-7-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc2cc(CNCC34CC(C3)C4)[nH]c2c1)c1cc(=O)n2cc[nH]c2n1

InChI: InChI=1S/C23H24N6O2/c30-20-7-19(28-22-25-3-4-29(20)22)21(31)26-11-14-1-2-16-6-17(27-18(16)5-14)12-24-13-23-8-15(9-23)10-23/h1-7,15,24,27H,8-13H2,(H,25,28)(H,26,31)/t15-,23-

InChI Key: NWUNMHFHJSKWRL-CWSKOGRWSA-N

Physiochemical Descriptor:

Formula: C24 H23 F3 N6 O2

Molecular weight: 484.474

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[bis(fluoranyl)methyl]-~{N}-[[2-[[(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)methylamino]methyl]-1~{H}-indol-6-yl]methyl]-5-oxidanylidene-imidazo[1,2-a]pyrimidine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H23F3N6O2/c25-21(26)33-4-3-32-19(34)7-18(31-22(32)33)20(35)29-8-14-1-2-15-6-16(30-17(15)5-14)9-28-13-23-10-24(27,11-23)12-23/h1-7,21,28,30H,8-13H2,(H,29,35)/t23-,24+
InChIKey	InChI	1.06	CHTZDBHGVNXXBD-PSWAGMNNSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)N1C=CN2C(=O)C=C(N=C12)C(=O)NCc3ccc4cc(CNCC56CC(F)(C5)C6)[nH]c4c3
SMILES	CACTVS	3.385	FC(F)N1C=CN2C(=O)C=C(N=C12)C(=O)NCc3ccc4cc(CNCC56CC(F)(C5)C6)[nH]c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cc([nH]c2cc1CNC(=O)C3=CC(=O)N4C=CN(C4=N3)C(F)F)CNCC56CC(C5)(C6)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cc([nH]c2cc1CNC(=O)C3=CC(=O)N4C=CN(C4=N3)C(F)F)CNCC56CC(C5)(C6)F

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