ISDA: 9ZL3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C37

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

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 H16 F4 N6 O2

Molecular weight: 424.352

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(c(F)c1)C(C)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[NH]c12
InChI	InChI	1.06	InChI=1S/C18H16F4N6O2/c1-8(10-4-3-9(5-12(10)19)18(20,21)22)28(2)17(30)16(29)26-13-7-24-15(23)11-6-25-27-14(11)13/h3-8H,1-2H3,(H2,23,24)(H,25,27)(H,26,29)/t8-/m1/s1
InChIKey	InChI	1.06	XVFVVJNKMHNTDM-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3F)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12)c3ccc(cc3F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1ccc(cc1F)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1F)C(F)(F)F)N(C)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N

Chemical Database Mapping

Database	Reference ID
PubChem	169111875
SureChEMBL	25377307,30481984