N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide

C34H31FN4O2 — CID 3180667

IUPACN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cnc2ccccc2c1
InChIInChI=1S/C34H31FN4O2/c35-26-17-15-24(16-18-26)32(33(40)37-27-12-5-2-6-13-27)39(28-21-25-11-7-8-14-29(25)36-22-28)34(41)31-20-19-30(38-31)23-9-3-1-4-10-23/h1,3-4,7-11,14-22,27,32,38H,2,5-6,12-13H2,(H,37,40)
InChIKeyGJRFMNICDWZAKZ-UHFFFAOYSA-N
MW546.65 g/mol
LogP7.21
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide (PubChem CID 3180667) has the molecular formula C34H31FN4O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide
PubChem CID3180667
Molecular FormulaC34H31FN4O2
Molecular Weight546.65 g/mol
Exact Mass546.24
IUPAC NameN-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cnc2ccccc2c1
InChIInChI=1S/C34H31FN4O2/c35-26-17-15-24(16-18-26)32(33(40)37-27-12-5-2-6-13-27)39(28-21-25-11-7-8-14-29(25)36-22-28)34(41)31-20-19-30(38-31)23-9-3-1-4-10-23/h1,3-4,7-11,14-22,27,32,38H,2,5-6,12-13H2,(H,37,40)
InChIKeyGJRFMNICDWZAKZ-UHFFFAOYSA-N
XLogP7.21
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180649
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 25458672
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180640
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-(2,4-dimethylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 25449859
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopentyl-5-phenyl-1H-pyrrole-2-carboxamide
CID 25458631
N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-quinolin-3-ylpyrazine-2-carboxamide
CID 3184718
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180458
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142296
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 98091073
N-[(1R)-2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 25448408

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide (CID 3180667) is N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide is O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1cnc2ccccc2c1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide?
The InChIKey is GJRFMNICDWZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O2/c35-26-17-15-24(16-18-26)32(33(40)37-27-12-5-2-6-13-27)39(28-21-25-11-7-8-14-29(25)36-22-28)34(41)31-20-19-30(38-31)23-9-3-1-4-10-23/h1,3-4,7-11,14-22,27,32,38H,2,5-6,12-13H2,(H,37,40).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-N-quinolin-3-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).