5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

C32H32ClFN4O3 — CID 98090577

IUPAC5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H32ClFN4O3/c1-21-28(30(33)38(36-21)26-11-7-4-8-12-26)32(40)37(25-17-15-23(34)16-18-25)29(22-13-19-27(41-2)20-14-22)31(39)35-24-9-5-3-6-10-24/h4,7-8,11-20,24,29H,3,5-6,9-10H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyMZYXDAYIYHRBIY-LJAQVGFWSA-N
MW575.08 g/mol
LogP6.82
Rot. Bonds8

About 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide

5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 98090577) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID98090577
Molecular FormulaC32H32ClFN4O3
Molecular Weight575.08 g/mol
Exact Mass574.21
IUPAC Name5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H32ClFN4O3/c1-21-28(30(33)38(36-21)26-11-7-4-8-12-26)32(40)37(25-17-15-23(34)16-18-25)29(22-13-19-27(41-2)20-14-22)31(39)35-24-9-5-3-6-10-24/h4,7-8,11-20,24,29H,3,5-6,9-10H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyMZYXDAYIYHRBIY-LJAQVGFWSA-N
XLogP6.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 1441771
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-3,5-dimethyl-N-phenyl-1,2-oxazole-4-carboxamide
CID 3210626
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 1457919
4-amino-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N,3-bis(4-fluorophenyl)-1,2-thiazole-5-carboxamide
CID 98099531
N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
CID 154709281
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 1439658
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
CID 98090912
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197093
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1,2-thiazole-5-carboxamide
CID 98099663
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide (CID 98090577) is 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is MZYXDAYIYHRBIY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-21-28(30(33)38(36-21)26-11-7-4-8-12-26)32(40)37(25-17-15-23(34)16-18-25)29(22-13-19-27(41-2)20-14-22)31(39)35-24-9-5-3-6-10-24/h4,7-8,11-20,24,29H,3,5-6,9-10H2,1-2H3,(H,35,39)/t29-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 575.08 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 98090577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).