2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C21H26ClFN4O2 — CID 1057269

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O2/c1-14(2)26(21(29)24-15-6-9-19(23)18(22)11-15)13-20(28)27(16-7-8-16)12-17-5-4-10-25(17)3/h4-6,9-11,14,16H,7-8,12-13H2,1-3H3,(H,24,29)
InChIKeyKWBBFRLTQPQLKQ-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.25
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 1057269) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID1057269
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H26ClFN4O2/c1-14(2)26(21(29)24-15-6-9-19(23)18(22)11-15)13-20(28)27(16-7-8-16)12-17-5-4-10-25(17)3/h4-6,9-11,14,16H,7-8,12-13H2,1-3H3,(H,24,29)
InChIKeyKWBBFRLTQPQLKQ-UHFFFAOYSA-N
XLogP4.25
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057237
N-cyclopropyl-2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057244
2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1200654
ethyl 4-[[[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
CID 3373529
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1057124
2-[cyclohexyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4571330
N-cyclopropyl-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057271
2-[butan-2-yl(phenylcarbamoyl)amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4027827
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 1057094
2-[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4580447
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 42767843
2-[[(2S)-butan-2-yl]-[(4-ethoxyphenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7482382

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 1057269) is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is KWBBFRLTQPQLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-14(2)26(21(29)24-15-6-9-19(23)18(22)11-15)13-20(28)27(16-7-8-16)12-17-5-4-10-25(17)3/h4-6,9-11,14,16H,7-8,12-13H2,1-3H3,(H,24,29).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 420.92 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 1057269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).