N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C26H26BrFN6O3S — CID 167784192

About N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 167784192) has the molecular formula C26H26BrFN6O3S and a molecular weight of 601.50 g/mol. Its IUPAC name is N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
• PubChem CID: 167784192
• Molecular Formula: C26H26BrFN6O3S
• Molecular Weight: 601.50 g/mol
• Exact Mass: 600.10
• IUPAC Name: N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
• SMILES: C[C@@H](c1ccccc1Br)n1cc(-c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)ccc2F)nn1
• InChI: InChI=1S/C26H26BrFN6O3S/c1-17(20-7-3-4-8-22(20)27)34-16-24(30-31-34)21-13-18(9-10-23(21)28)29-26(35)25-14-19(15-32(25)2)38(36,37)33-11-5-6-12-33/h3-4,7-10,13-17H,5-6,11-12H2,1-2H3,(H,29,35)/t17-/m0/s1
• InChIKey: POVLMKNMIFVYLK-KRWDZBQOSA-N
• XLogP: 4.83
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?

The IUPAC name of N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 167784192) is N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

What is the SMILES notation for N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?

The canonical SMILES for N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is C[C@@H](c1ccccc1Br)n1cc(-c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)ccc2F)nn1.

What is the InChIKey of N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?

The InChIKey is POVLMKNMIFVYLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26BrFN6O3S/c1-17(20-7-3-4-8-22(20)27)34-16-24(30-31-34)21-13-18(9-10-23(21)28)29-26(35)25-14-19(15-32(25)2)38(36,37)33-11-5-6-12-33/h3-4,7-10,13-17H,5-6,11-12H2,1-2H3,(H,29,35)/t17-/m0/s1.

What are the key properties of N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?

N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 601.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(1S)-1-(2-bromophenyl)ethyl]triazol-4-yl]-4-fluorophenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 167784192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).