4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide

C22H26N4O2 — CID 46207023

IUPAC4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc(-c2ccc(C#N)cc2)cn1C)C1CCCCC1
InChIInChI=1S/C22H26N4O2/c1-24-22(28)20(17-6-4-3-5-7-17)25-21(27)19-12-18(14-26(19)2)16-10-8-15(13-23)9-11-16/h8-12,14,17,20H,3-7H2,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyAFHNUZWIBOCVPS-FQEVSTJZSA-N
MW378.48 g/mol
LogP2.99
Rot. Bonds5

About 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide

4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 46207023) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide
PubChem CID46207023
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc(-c2ccc(C#N)cc2)cn1C)C1CCCCC1
InChIInChI=1S/C22H26N4O2/c1-24-22(28)20(17-6-4-3-5-7-17)25-21(27)19-12-18(14-26(19)2)16-10-8-15(13-23)9-11-16/h8-12,14,17,20H,3-7H2,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1
InChIKeyAFHNUZWIBOCVPS-FQEVSTJZSA-N
XLogP2.99
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-cyano-2-pyridinyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide
CID 58505465
5-(4-cyanophenyl)-N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
CID 76807256
2-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1,3-oxazole-4-carboxamide
CID 58505513
(2R)-2-acetamido-N-(4-cyanophenyl)-2-cyclopentylacetamide
CID 25469679
5-(4-cyanophenyl)-N-[1-cyclohexyl-2-(2-methoxyethylamino)-2-oxoethyl]furan-2-carboxamide
CID 75148133
N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methylphenyl)furan-2-carboxamide
CID 74960677
4-(4-aminophenyl)-N,1-dimethylpyrrole-2-carboxamide
CID 134449881
N-cyclohexyl-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159731
N-[[4-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 70226655
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
5-(4-amino-3-nitrosophenyl)-N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
CID 91216509
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide (CID 46207023) is 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1cc(-c2ccc(C#N)cc2)cn1C)C1CCCCC1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is AFHNUZWIBOCVPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-24-22(28)20(17-6-4-3-5-7-17)25-21(27)19-12-18(14-26(19)2)16-10-8-15(13-23)9-11-16/h8-12,14,17,20H,3-7H2,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1.
What are the key properties of 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 46207023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).