4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide

C20H18N4O — CID 97220633

IUPAC4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)c2cc(C#N)c[nH]2)c2cccnc2)cc1
InChIInChI=1S/C20H18N4O/c1-14-4-6-15(7-5-14)9-18(17-3-2-8-22-13-17)24-20(25)19-10-16(11-21)12-23-19/h2-8,10,12-13,18,23H,9H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyGWZMZMILINMQTR-SFHVURJKSA-N
MW330.39 g/mol
LogP3.30
Rot. Bonds5

About 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 97220633) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide
PubChem CID97220633
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)c2cc(C#N)c[nH]2)c2cccnc2)cc1
InChIInChI=1S/C20H18N4O/c1-14-4-6-15(7-5-14)9-18(17-3-2-8-22-13-17)24-20(25)19-10-16(11-21)12-23-19/h2-8,10,12-13,18,23H,9H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyGWZMZMILINMQTR-SFHVURJKSA-N
XLogP3.30
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)-1-pyridin-3-ylethyl]morpholine-2-carboxamide;dihydrochloride
CID 91645725
4-acetyl-N-(1-pyridin-3-ylethyl)-1H-pyrrole-2-carboxamide
CID 18163101
N-[2-(4-methylphenyl)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
CID 56791178
2-(4-methylphenyl)-N-(1-pyridin-3-ylethyl)acetamide
CID 18163057
4-cyano-N-[(1R)-2-cyclohexyl-1-pyrimidin-2-ylethyl]-1H-pyrrole-2-carboxamide
CID 97220635
4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 128990717
methyl (3S)-3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(2,4-difluorophenyl)propanoate
CID 99848117
1-(2-fluoroethyl)-3-[1-(3-methylphenyl)-2-pyridin-4-ylethyl]urea
CID 59012224
6-cyano-N-(3,3-dimethyl-1-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 91840095
6-cyano-N-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]pyridine-3-carboxamide
CID 124844888
N-(3-methyl-1-pyridin-3-ylbutyl)-6-oxo-1H-pyrazine-3-carboxamide
CID 91776352
5-ethyl-N-(3-methyl-1-pyridin-3-ylbutyl)-1H-pyrrole-2-carboxamide
CID 118763463

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide (CID 97220633) is 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide is Cc1ccc(C[C@H](NC(=O)c2cc(C#N)c[nH]2)c2cccnc2)cc1.
What is the InChIKey of 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GWZMZMILINMQTR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-4-6-15(7-5-14)9-18(17-3-2-8-22-13-17)24-20(25)19-10-16(11-21)12-23-19/h2-8,10,12-13,18,23H,9H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-2-(4-methylphenyl)-1-pyridin-3-ylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97220633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).