ISDA: 9Y5D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSM

IUPAC Name: 4-amino-1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc(-n2cccn2)cc1)c1ccccc1

InChI: InChI=1S/C17H15N3O/c21-17(15-5-2-1-3-6-15)18-13-14-7-9-16(10-8-14)20-12-4-11-19-20/h1-12H,13H2,(H,18,21)

InChI Key: YKPLCQRNUWHTOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 F4 N5 O3

Molecular weight: 479.427

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-amino-1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-azanyl-2-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-5-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(c(OC)cc1)C(=O)NCc1ccc(cc1)n1nc(c(N)c1C(N)=O)C(C)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)18-17(27)19(20(28)32)31(30-18)14-6-3-12(4-7-14)10-29-21(33)15-9-13(23)5-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m1/s1
InChIKey	InChI	1.06	SKEKAYOZPPVXHH-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3nc([C@@H](C)C(F)(F)F)c(N)c3C(N)=O
SMILES	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3nc([CH](C)C(F)(F)F)c(N)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1c(c(n(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1c(c(n(n1)c2ccc(cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	178420927