ISDA: 9SP9

A1JPO
CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPO

IUPAC Name: ~{N}-(1-imidazo[1,2-a]pyridin-3-ylcarbonyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2c(c1)N(C(=O)c1cnc3ccccn13)CC2)c1cccc(CN2CCNCC2)c1

InChI: InChI=1S/C28H28N6O2/c35-27(22-5-3-4-20(16-22)19-32-14-10-29-11-15-32)31-23-8-7-21-9-13-34(24(21)17-23)28(36)25-18-30-26-6-1-2-12-33(25)26/h1-8,12,16-18,29H,9-11,13-15,19H2,(H,31,35)

InChI Key: GHBWGKKISJUPNK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H29 F3 N6 O2

Molecular weight: 562.585

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(1-imidazo[1,2-a]pyridin-3-ylcarbonyl-2,3-dihydroindol-6-yl)-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H29F3N6O2/c1-36-10-12-37(13-11-36)19-20-14-22(16-23(15-20)30(31,32)33)28(40)35-24-6-5-21-7-9-39(25(21)17-24)29(41)26-18-34-27-4-2-3-8-38(26)27/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,35,40)
InChIKey	InChI	1.06	CHIZKKCOUUPKBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)Cc2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc4CCN(C(=O)c5cnc6ccccn56)c4c3
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc4CCN(C(=O)c5cnc6ccccn56)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)Cc2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc4c(c3)N(CC4)C(=O)c5cnc6n5cccc6
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)Cc2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc4c(c3)N(CC4)C(=O)c5cnc6n5cccc6

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