5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

C27H25BrFN5O3S — CID 58742880

About 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 58742880) has the molecular formula C27H25BrFN5O3S and a molecular weight of 598.50 g/mol. Its IUPAC name is 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 58742880
• Molecular Formula: C27H25BrFN5O3S
• Molecular Weight: 598.50 g/mol
• Exact Mass: 597.08
• IUPAC Name: 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)s1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C27H25BrFN5O3S/c1-32(26(37)17-5-7-18(29)8-6-17)19-9-10-21-20(16-19)30-27(31-25(36)22-11-12-23(28)38-22)34(21)15-3-14-33-13-2-4-24(33)35/h5-12,16H,2-4,13-15H2,1H3,(H,30,31,36)
• InChIKey: NDFHJKQUIGJCCS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 58742880) is 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)s1)n2CCCN1CCCC1=O.

What is the InChIKey of 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is NDFHJKQUIGJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O3S/c1-32(26(37)17-5-7-18(29)8-6-17)19-9-10-21-20(16-19)30-27(31-25(36)22-11-12-23(28)38-22)34(21)15-3-14-33-13-2-4-24(33)35/h5-12,16H,2-4,13-15H2,1H3,(H,30,31,36).

What are the key properties of 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 598.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58742880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).