5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide

C20H17ClN4O3 — CID 159115001

IUPAC5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
SMILESC#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1Cl
InChIInChI=1S/C20H17ClN4O3/c1-5-8-23-20(28)17(26)15-12(3)16(25(4)18(15)21)19(27)24-14-7-6-11(2)13(9-14)10-22/h1,6-7,9H,8H2,2-4H3,(H,23,28)(H,24,27)
InChIKeyFDBHWRYICYTZIG-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.35
Rot. Bonds5

About 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide

5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 159115001) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
PubChem CID159115001
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
SMILESC#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1Cl
InChIInChI=1S/C20H17ClN4O3/c1-5-8-23-20(28)17(26)15-12(3)16(25(4)18(15)21)19(27)24-14-7-6-11(2)13(9-14)10-22/h1,6-7,9H,8H2,2-4H3,(H,23,28)(H,24,27)
InChIKeyFDBHWRYICYTZIG-UHFFFAOYSA-N
XLogP2.35
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-[(1-ethenylcyclobutyl)amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 157097904
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
CID 161441625
N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155705769
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508
N-(3-cyano-4-methylphenyl)-4-[2-[(1-ethenyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 158270797
N-(3-cyano-4-fluorophenyl)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565
N-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 121409824
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 159803165
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide (CID 159115001) is 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide is C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(C)c(C#N)c2)n(C)c1Cl.
What is the InChIKey of 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is FDBHWRYICYTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-5-8-23-20(28)17(26)15-12(3)16(25(4)18(15)21)19(27)24-14-7-6-11(2)13(9-14)10-22/h1,6-7,9H,8H2,2-4H3,(H,23,28)(H,24,27).
What are the key properties of 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide?
5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyano-4-methylphenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).