N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

C19H23ClN4O4 — CID 146450252

IUPACN-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)CO
InChIInChI=1S/C19H23ClN4O4/c1-10-14(17(27)22-12-6-7-21-13(20)8-12)11(2)24(5)15(10)16(26)18(28)23-19(3,4)9-25/h6-8,25H,9H2,1-5H3,(H,23,28)(H,21,22,27)
InChIKeyHQJDNYWFZAIUBN-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.01
Rot. Bonds6

About N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450252) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146450252
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC NameN-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)CO
InChIInChI=1S/C19H23ClN4O4/c1-10-14(17(27)22-12-6-7-21-13(20)8-12)11(2)24(5)15(10)16(26)18(28)23-19(3,4)9-25/h6-8,25H,9H2,1-5H3,(H,23,28)(H,21,22,27)
InChIKeyHQJDNYWFZAIUBN-UHFFFAOYSA-N
XLogP2.01
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 149018152
N-(2-chloro-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 161324091
1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
CID 146450530
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146450521
2-[(2-chloro-4-pyridinyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429218
N-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-trimethyl-5-[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158253328
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
5-[2-(tert-butylamino)-2-oxoacetyl]-4-chloro-N-(4-fluoro-3-methylphenyl)-1,2-dimethylpyrrole-3-carboxamide;4-chloro-5-[2-(2,2-dimethylpropylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2-dimethylpyrrole-3-carboxamide;4-chloro-N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]pyrrole-3-carboxamide
CID 159784002
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450252) is N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccnc(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)CO.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is HQJDNYWFZAIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-10-14(17(27)22-12-6-7-21-13(20)8-12)11(2)24(5)15(10)16(26)18(28)23-19(3,4)9-25/h6-8,25H,9H2,1-5H3,(H,23,28)(H,21,22,27).
What are the key properties of N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).