N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide

C28H30N4O2S — CID 3179672

IUPACN-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H30N4O2S/c1-20(2)12-17-30-27(33)26(22-13-15-29-16-14-22)32(19-23-9-6-18-35-23)28(34)25-11-10-24(31-25)21-7-4-3-5-8-21/h3-11,13-16,18,20,26,31H,12,17,19H2,1-2H3,(H,30,33)
InChIKeyOJMLQVMHCMIYDP-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.68
Rot. Bonds10

About N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide

N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 3179672) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID3179672
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H30N4O2S/c1-20(2)12-17-30-27(33)26(22-13-15-29-16-14-22)32(19-23-9-6-18-35-23)28(34)25-11-10-24(31-25)21-7-4-3-5-8-21/h3-11,13-16,18,20,26,31H,12,17,19H2,1-2H3,(H,30,33)
InChIKeyOJMLQVMHCMIYDP-UHFFFAOYSA-N
XLogP5.68
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581082
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3179244
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180458
N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581051
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455730
N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180707
N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581047
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198439
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142358
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3188503
N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 1465661

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide (CID 3179672) is N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide is CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is OJMLQVMHCMIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20(2)12-17-30-27(33)26(22-13-15-29-16-14-22)32(19-23-9-6-18-35-23)28(34)25-11-10-24(31-25)21-7-4-3-5-8-21/h3-11,13-16,18,20,26,31H,12,17,19H2,1-2H3,(H,30,33).
What are the key properties of N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide?
N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).