ISDA: 9Y56

A1CSI
IMD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSI

IUPAC Name: 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)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(N4CCNCC4)cn3)cn2)cc1)c1ccccc1

InChI: InChI=1S/C26H27N7O/c34-26(21-4-2-1-3-5-21)29-16-20-6-8-23(9-7-20)33-19-22(17-30-33)31-25-11-10-24(18-28-25)32-14-12-27-13-15-32/h1-11,17-19,27H,12-16H2,(H,28,31)(H,29,34)

InChI Key: ZFCYATSAXDXYDX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C34 H41 F N8 O5

Molecular weight: 660.738

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 3

Rotatable Bonds: 18

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)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-[[6-[(1~{S})-1-methoxyethyl]-5-[4-(2-methoxyethyl)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(N3CCN(CCOC)CC3)c(n2)C(C)OC)c1C(N)=O
InChI	InChI	1.06	InChI=1S/C34H41FN8O5/c1-22(47-3)31-28(42-15-13-41(14-16-42)17-18-46-2)10-12-30(40-31)39-27-21-38-43(32(27)33(36)44)25-8-5-23(6-9-25)20-37-34(45)26-19-24(35)7-11-29(26)48-4/h5-12,19,21-22H,13-18,20H2,1-4H3,(H2,36,44)(H,37,45)(H,39,40)/t22-/m0/s1
InChIKey	InChI	1.06	DJYDBUUONPEWRR-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1CCN(CC1)c2ccc(Nc3cnn(c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c3C(N)=O)nc2[C@H](C)OC
SMILES	CACTVS	3.385	COCCN1CCN(CC1)c2ccc(Nc3cnn(c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c3C(N)=O)nc2[CH](C)OC
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1c(ccc(n1)Nc2cnn(c2C(=O)N)c3ccc(cc3)CNC(=O)c4cc(ccc4OC)F)N5CCN(CC5)CCOC)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1c(ccc(n1)Nc2cnn(c2C(=O)N)c3ccc(cc3)CNC(=O)c4cc(ccc4OC)F)N5CCN(CC5)CCOC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	178420924

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