2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H31FN4O2 — CID 3900518

About 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3900518) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3900518
• Molecular Formula: C22H31FN4O2
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.24
• IUPAC Name: 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccccc1F)C(C)C
• InChI: InChI=1S/C22H31FN4O2/c1-16(2)13-26(14-18-9-8-12-25(18)5)21(28)15-27(17(3)4)22(29)24-20-11-7-6-10-19(20)23/h6-12,16-17H,13-15H2,1-5H3,(H,24,29)
• InChIKey: NZTPOZJESYOIPT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3900518) is 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccccc1F)C(C)C.

What is the InChIKey of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is NZTPOZJESYOIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(2)13-26(14-18-9-8-12-25(18)5)21(28)15-27(17(3)4)22(29)24-20-11-7-6-10-19(20)23/h6-12,16-17H,13-15H2,1-5H3,(H,24,29).

What are the key properties of 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 402.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3900518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).