4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide

C21H21N3O2 — CID 36947323

IUPAC4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1C
InChIInChI=1S/C21H21N3O2/c1-13-18(15(3)25)14(2)23-19(13)21(26)24-20(16-9-5-4-6-10-16)17-11-7-8-12-22-17/h4-12,20,23H,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyNLAZERMITNPPPZ-FQEVSTJZSA-N
MW347.42 g/mol
LogP3.75
Rot. Bonds5

About 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 36947323) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID36947323
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1C
InChIInChI=1S/C21H21N3O2/c1-13-18(15(3)25)14(2)23-19(13)21(26)24-20(16-9-5-4-6-10-16)17-11-7-8-12-22-17/h4-12,20,23H,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyNLAZERMITNPPPZ-FQEVSTJZSA-N
XLogP3.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3,5-dimethyl-N-(1-pyridin-2-ylethyl)-1H-pyrrole-2-carboxamide
CID 17391873
2-methoxyethyl 2,4-dimethyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46472214
methyl 2-ethyl-4-methyl-5-[[phenyl(pyridin-2-yl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46554484
4-acetyl-N-[furan-2-yl(phenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 134029345
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
4-acetyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 18143263
4,5-dimethyl-N-[phenyl(pyridin-2-yl)methyl]-1H-indole-2-carboxamide
CID 86963672
2-methyl-N-[phenyl(pyridin-2-yl)methyl]furan-3-carboxamide
CID 46554509
4-acetyl-1-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]pyrrole-2-carboxamide
CID 94463334
3,5-dimethoxy-N-[(R)-phenyl(pyridin-2-yl)methyl]benzamide
CID 25392445
6-oxo-N-[phenyl(pyridin-2-yl)methyl]-1H-pyridazine-3-carboxamide
CID 43008369

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide (CID 36947323) is 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is NLAZERMITNPPPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-18(15(3)25)14(2)23-19(13)21(26)24-20(16-9-5-4-6-10-16)17-11-7-8-12-22-17/h4-12,20,23H,1-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 36947323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).