2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide

C41H56FN9O4 — CID 154677449

IUPAC2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)/N=C/C(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)(C)CC1
InChIInChI=1S/C41H56FN9O4/c1-26(2)51-35(14-18-45-51)38(53)43-24-31(29-11-15-41(4,5)16-12-29)37(52)46-33-10-9-30(23-32(33)42)27(3)36(40(55)49-21-19-48(6)20-22-49)47-39(54)34-13-17-44-50(34)25-28-7-8-28/h9-10,13-14,17-18,23-24,26-29,31,36H,7-8,11-12,15-16,19-22,25H2,1-6H3,(H,46,52)(H,47,54)/b43-24+/t27-,31?,36+/m0/s1
InChIKeyUXVMBLYUCBIEKZ-MLFAHIHWSA-N
MW757.96 g/mol
LogP5.57
Rot. Bonds13

About 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide

2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (PubChem CID 154677449) has the molecular formula C41H56FN9O4 and a molecular weight of 757.96 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
PubChem CID154677449
Molecular FormulaC41H56FN9O4
Molecular Weight757.96 g/mol
Exact Mass757.44
IUPAC Name2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)/N=C/C(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)(C)CC1
InChIInChI=1S/C41H56FN9O4/c1-26(2)51-35(14-18-45-51)38(53)43-24-31(29-11-15-41(4,5)16-12-29)37(52)46-33-10-9-30(23-32(33)42)27(3)36(40(55)49-21-19-48(6)20-22-49)47-39(54)34-13-17-44-50(34)25-28-7-8-28/h9-10,13-14,17-18,23-24,26-29,31,36H,7-8,11-12,15-16,19-22,25H2,1-6H3,(H,46,52)(H,47,54)/b43-24+/t27-,31?,36+/m0/s1
InChIKeyUXVMBLYUCBIEKZ-MLFAHIHWSA-N
XLogP5.57
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide (CID 154677449) is 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is CC(C)n1nccc1C(=O)/N=C/C(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccnn2CC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)(C)CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?
The InChIKey is UXVMBLYUCBIEKZ-MLFAHIHWSA-N. The full InChI is InChI=1S/C41H56FN9O4/c1-26(2)51-35(14-18-45-51)38(53)43-24-31(29-11-15-41(4,5)16-12-29)37(52)46-33-10-9-30(23-32(33)42)27(3)36(40(55)49-21-19-48(6)20-22-49)47-39(54)34-13-17-44-50(34)25-28-7-8-28/h9-10,13-14,17-18,23-24,26-29,31,36H,7-8,11-12,15-16,19-22,25H2,1-6H3,(H,46,52)(H,47,54)/b43-24+/t27-,31?,36+/m0/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide?
2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 757.96 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(2R,3S)-3-[4-[[2-(4,4-dimethylcyclohexyl)-3-(2-propan-2-ylpyrazole-3-carbonyl)iminopropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154677449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).