ISDA: 9Y5A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSK

IUPAC Name: 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc(-n2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)cn2)cc1)c1ccccc1

InChI: InChI=1S/C29H31N7O2/c37-29(23-4-2-1-3-5-23)31-16-22-6-8-25(9-7-22)36-19-24(17-32-36)33-28-11-10-26(18-30-28)34-12-14-35(15-13-34)27-20-38-21-27/h1-11,17-19,27H,12-16,20-21H2,(H,30,33)(H,31,37)

InChI Key: NMIDBLNUQLAKLH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H35 F N8 O4

Molecular weight: 614.670

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits	3.1.0.0	2-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-4-[[5-[(2~{S})-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]pyrazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(c(OC)cc1)C(=O)NCc1ccc(cc1)n1ncc(Nc2ccc(cn2)N2CCN(CC2C)C2COC2)c1C(N)=O
InChI	InChI	1.06	InChI=1S/C32H35FN8O4/c1-20-17-39(25-18-45-19-25)11-12-40(20)24-8-10-29(35-15-24)38-27-16-37-41(30(27)31(34)42)23-6-3-21(4-7-23)14-36-32(43)26-13-22(33)5-9-28(26)44-2/h3-10,13,15-16,20,25H,11-12,14,17-19H2,1-2H3,(H2,34,42)(H,35,38)(H,36,43)/t20-/m0/s1
InChIKey	InChI	1.06	FAXHQNYCJQXEDI-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cn4)N5CCN(C[C@@H]5C)C6COC6)c3C(N)=O
SMILES	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cn4)N5CCN(C[CH]5C)C6COC6)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CN(CCN1c2ccc(nc2)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCN1c2ccc(nc2)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6

Chemical Database Mapping

Database	Reference ID
PubChem	178420926

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