N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C29H26BrFN6O3S — CID 99660561

About N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 99660561) has the molecular formula C29H26BrFN6O3S and a molecular weight of 637.54 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
• PubChem CID: 99660561
• Molecular Formula: C29H26BrFN6O3S
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.10
• IUPAC Name: N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
• SMILES: COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1
• InChI: InChI=1S/C29H26BrFN6O3S/c1-36-26(16-32-28(39)22-5-3-4-6-23(22)31)33-34-29(36)41-17-27(38)37-25(19-9-13-21(40-2)14-10-19)15-24(35-37)18-7-11-20(30)12-8-18/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m0/s1
• InChIKey: FQBLJPHSXUOKFN-VWLOTQADSA-N
• XLogP: 5.13
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The IUPAC name of N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 99660561) is N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

What is the SMILES notation for N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The canonical SMILES for N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1.

What is the InChIKey of N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The InChIKey is FQBLJPHSXUOKFN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26BrFN6O3S/c1-36-26(16-32-28(39)22-5-3-4-6-23(22)31)33-34-29(36)41-17-27(38)37-25(19-9-13-21(40-2)14-10-19)15-24(35-37)18-7-11-20(30)12-8-18/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m0/s1.

What are the key properties of N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 637.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 99660561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).