N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide

C40H55FN10O4 — CID 156707731

IUPACN-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)/N=C(/C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C40H55FN10O4/c1-6-50-33(13-17-42-50)37(52)46-36(28-9-7-26(2)8-10-28)39(54)44-32-12-11-29(25-31(32)41)27(3)35(40(55)49-23-21-48(5)22-24-49)45-38(53)34-14-18-43-51(34)30-15-19-47(4)20-16-30/h11-14,17-18,25-28,30,35H,6-10,15-16,19-24H2,1-5H3,(H,44,54)(H,45,53)/b46-36+/t26?,27-,28?,35+/m0/s1
InChIKeyXVXLNVAPDQKMRF-VDUSVBOQSA-N
MW758.94 g/mol
LogP4.23
Rot. Bonds11

About N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (PubChem CID 156707731) has the molecular formula C40H55FN10O4 and a molecular weight of 758.94 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
PubChem CID156707731
Molecular FormulaC40H55FN10O4
Molecular Weight758.94 g/mol
Exact Mass758.44
IUPAC NameN-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)/N=C(/C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C40H55FN10O4/c1-6-50-33(13-17-42-50)37(52)46-36(28-9-7-26(2)8-10-28)39(54)44-32-12-11-29(25-31(32)41)27(3)35(40(55)49-23-21-48(5)22-24-49)45-38(53)34-14-18-43-51(34)30-15-19-47(4)20-16-30/h11-14,17-18,25-28,30,35H,6-10,15-16,19-24H2,1-5H3,(H,44,54)(H,45,53)/b46-36+/t26?,27-,28?,35+/m0/s1
InChIKeyXVXLNVAPDQKMRF-VDUSVBOQSA-N
XLogP4.23
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide with MolForge

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Related Compounds

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CID 153616520
2-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-fluoro-3H-isoindol-1-one
CID 73508016
2-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-5-fluoro-3H-isoindol-1-one
CID 73672428
2-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one
CID 73672902
2-[[(2R,5R)-1-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-6-fluoro-3H-isoindol-1-one
CID 73673158
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 7695693
Ab-chfupyca
CID 122213879
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CID 121499148
CID 155557232
CID 155557232
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CID 52937776
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide (CID 156707731) is N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is CCn1nccc1C(=O)/N=C(/C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
The InChIKey is XVXLNVAPDQKMRF-VDUSVBOQSA-N. The full InChI is InChI=1S/C40H55FN10O4/c1-6-50-33(13-17-42-50)37(52)46-36(28-9-7-26(2)8-10-28)39(54)44-32-12-11-29(25-31(32)41)27(3)35(40(55)49-23-21-48(5)22-24-49)45-38(53)34-14-18-43-51(34)30-15-19-47(4)20-16-30/h11-14,17-18,25-28,30,35H,6-10,15-16,19-24H2,1-5H3,(H,44,54)(H,45,53)/b46-36+/t26?,27-,28?,35+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide has a molecular weight of 758.94 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 156707731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).