ISDA: 9Y57

A1CSJ
IMD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSJ

IUPAC Name: 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-hydroxyethyl]-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: C34 H39 F N8 O5

Molecular weight: 658.722

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 4

Rotatable Bonds: 15

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-hydroxyethyl]-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]-6-[(1~{S})-1-oxidanylethyl]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(N3CCN(CC3C)C3COC3)c(n2)C(C)O)c1C(N)=O
InChI	InChI	1.06	InChI=1S/C34H39FN8O5/c1-20-17-41(25-18-48-19-25)12-13-42(20)28-9-11-30(40-31(28)21(2)44)39-27-16-38-43(32(27)33(36)45)24-7-4-22(5-8-24)15-37-34(46)26-14-23(35)6-10-29(26)47-3/h4-11,14,16,20-21,25,44H,12-13,15,17-19H2,1-3H3,(H2,36,45)(H,37,46)(H,39,40)/t20-,21-/m0/s1
InChIKey	InChI	1.06	CLILBXPIVDSDDS-SFTDATJTSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(N5CCN(C[C@@H]5C)C6COC6)c(n4)[C@H](C)O)c3C(N)=O
SMILES	CACTVS	3.385	COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(N5CCN(C[CH]5C)C6COC6)c(n4)[CH](C)O)c3C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CN(CCN1c2ccc(nc2[C@H](C)O)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCN1c2ccc(nc2C(C)O)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6

Chemical Database Mapping

Database	Reference ID
PubChem	178420925

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