2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H29FN4O2 — CID 5108993

About 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5108993) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 5108993
• Molecular Formula: C22H29FN4O2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C22H29FN4O2/c1-3-4-13-26(22(29)24-18-8-5-7-17(23)14-18)16-21(28)27(19-10-11-19)15-20-9-6-12-25(20)2/h5-9,12,14,19H,3-4,10-11,13,15-16H2,1-2H3,(H,24,29)
• InChIKey: VCXXBGNOIZXZQS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5108993) is 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is VCXXBGNOIZXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-3-4-13-26(22(29)24-18-8-5-7-17(23)14-18)16-21(28)27(19-10-11-19)15-20-9-6-12-25(20)2/h5-9,12,14,19H,3-4,10-11,13,15-16H2,1-2H3,(H,24,29).

What are the key properties of 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(3-fluorophenyl)carbamoyl]amino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5108993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).