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

C33H29FN6O3S2 — CID 3275209

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

N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 3275209) has the molecular formula C33H29FN6O3S2 and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• PubChem CID: 3275209
• Molecular Formula: C33H29FN6O3S2
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.17
• IUPAC Name: N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C33H29FN6O3S2/c1-43-26-14-12-23(13-15-26)28-18-27(29-11-6-16-44-29)38-40(28)31(41)21-45-33-37-36-30(39(33)20-22-7-3-2-4-8-22)19-35-32(42)24-9-5-10-25(34)17-24/h2-17,28H,18-21H2,1H3,(H,35,42)
• InChIKey: ZMQTWFQAGWYSTP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 3275209) is N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

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

The canonical SMILES for N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2Cc2ccccc2)cc1.

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

The InChIKey is ZMQTWFQAGWYSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3S2/c1-43-26-14-12-23(13-15-26)28-18-27(29-11-6-16-44-29)38-40(28)31(41)21-45-33-37-36-30(39(33)20-22-7-3-2-4-8-22)19-35-32(42)24-9-5-10-25(34)17-24/h2-17,28H,18-21H2,1H3,(H,35,42).

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

N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 640.77 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 3275209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).