ISDA: 9ZL4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C4I

IUPAC Name: N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-methyl-N~1~-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}ethanediamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)C(=O)Nc1cncc2cn[nH]c12

InChI: InChI=1S/C15H13N5O2/c21-14(17-6-10-4-2-1-3-5-10)15(22)19-12-9-16-7-11-8-18-20-13(11)12/h1-5,7-9H,6H2,(H,17,21)(H,18,20)(H,19,22)

InChI Key: QLRWTPDBMCJUGG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 F3 N6 O2

Molecular weight: 406.362

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~2~-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-N~1~-methyl-N~1~-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}ethanediamide
OpenEye OEToolkits	3.1.0.0	~{N}-(4-azanyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)-~{N}'-methyl-~{N}'-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1)C(C)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[NH]c12
InChI	InChI	1.06	InChI=1S/C18H17F3N6O2/c1-9(10-3-5-11(6-4-10)18(19,20)21)27(2)17(29)16(28)25-13-8-23-15(22)12-7-24-26-14(12)13/h3-9H,1-2H3,(H2,22,23)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKey	InChI	1.06	OINIYYUSEMFTHV-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1ccc(cc1)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N

Chemical Database Mapping

Database	Reference ID
PubChem	169111191
SureChEMBL	26201251