1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C22H22N4O — CID 42750961

IUPAC1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)c1ccc(-n2ccc(C#N)c2C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H22N4O/c1-22(2,3)18-4-6-19(7-5-18)26-13-10-17(14-23)20(26)21(27)25-15-16-8-11-24-12-9-16/h4-13H,15H2,1-3H3,(H,25,27)
InChIKeyDHINYVMFTRIZLD-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.97
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 42750961) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID42750961
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)c1ccc(-n2ccc(C#N)c2C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H22N4O/c1-22(2,3)18-4-6-19(7-5-18)26-13-10-17(14-23)20(26)21(27)25-15-16-8-11-24-12-9-16/h4-13H,15H2,1-3H3,(H,25,27)
InChIKeyDHINYVMFTRIZLD-UHFFFAOYSA-N
XLogP3.97
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
CID 809840
3-cyano-1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 5135449
3-cyano-1-(2-phenylphenyl)-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42748986
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-N-(4-tert-butylphenyl)-2-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087648
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
N-[(2-cyano-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 140582866
3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
CID 4666115
2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307662
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 42750961) is 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)(C)c1ccc(-n2ccc(C#N)c2C(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is DHINYVMFTRIZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2,3)18-4-6-19(7-5-18)26-13-10-17(14-23)20(26)21(27)25-15-16-8-11-24-12-9-16/h4-13H,15H2,1-3H3,(H,25,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42750961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).