ISDA: 9PY0

A1CMZ
MTA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CMZ

IUPAC Name: 4-amino-N'-(cyclopropanecarbonyl)-N',1-dimethyl-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carbohydrazide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NN(Cc1ccccn1)C(=O)c1ccc2ncc3cn[nH]c3c2c1)C1CC1

InChI: InChI=1S/C21H18N6O2/c28-20(13-4-5-13)26-27(12-16-3-1-2-8-22-16)21(29)14-6-7-18-17(9-14)19-15(10-23-18)11-24-25-19/h1-3,6-11,13H,4-5,12H2,(H,24,25)(H,26,28)

InChI Key: KZDMJZCTNQRAKY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H22 F3 N7 O2

Molecular weight: 497.472

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-amino-N'-(cyclopropanecarbonyl)-N',1-dimethyl-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carbohydrazide
OpenEye OEToolkits	3.1.0.0	4-azanyl-~{N}'-cyclopropylcarbonyl-~{N}',1-dimethyl-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]pyrazolo[4,3-c]quinoline-8-carbohydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(nc1)CN(N(C)C(=O)C1CC1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChI	InChI	1.06	InChI=1S/C24H22F3N7O2/c1-32-20-17-9-14(5-8-19(17)31-21(28)18(20)11-30-32)23(36)34(33(2)22(35)13-3-4-13)12-16-7-6-15(10-29-16)24(25,26)27/h5-11,13H,3-4,12H2,1-2H3,(H2,28,31)
InChIKey	InChI	1.06	IRMKUPMMVSHMDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5
SMILES	CACTVS	3.385	Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5

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