4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C21H19ClN4O3 — CID 60602716

IUPAC4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c1C
InChIInChI=1S/C21H19ClN4O3/c1-11-18(13(3)27)12(2)24-19(11)21(29)25-16-7-5-4-6-15(16)20(28)26-17-9-8-14(22)10-23-17/h4-10,24H,1-3H3,(H,25,29)(H,23,26,28)
InChIKeyZRCBXQIDLKIBTI-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.39
Rot. Bonds5

About 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 60602716) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID60602716
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c1C
InChIInChI=1S/C21H19ClN4O3/c1-11-18(13(3)27)12(2)24-19(11)21(29)25-16-7-5-4-6-15(16)20(28)26-17-9-8-14(22)10-23-17/h4-10,24H,1-3H3,(H,25,29)(H,23,26,28)
InChIKeyZRCBXQIDLKIBTI-UHFFFAOYSA-N
XLogP4.39
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2699600
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N-(5-chloro-2-pyridinyl)-2-methylbenzamide
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N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
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CID 163325720
N-(5-chloro-2-pyridinyl)-2-[(4-methylphenyl)methylamino]benzamide
CID 142082926
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-5-ethylfuran-2-carboxamide
CID 52867425
2-acetamido-N-(5-methyl-2-pyridinyl)benzamide
CID 3419265
4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
CID 2126504
4-acetyl-N-(2-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3893768
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-ethanimidoyl-2-(methylamino)benzamide
CID 140603963
N-(5-chloro-2-pyridinyl)-2-[[(2S)-2-ethoxypropanoyl]amino]benzamide
CID 95161224

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 60602716) is 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c1C.
What is the InChIKey of 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZRCBXQIDLKIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-11-18(13(3)27)12(2)24-19(11)21(29)25-16-7-5-4-6-15(16)20(28)26-17-9-8-14(22)10-23-17/h4-10,24H,1-3H3,(H,25,29)(H,23,26,28).
What are the key properties of 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60602716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).