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

C33H29FN6O4S2 — CID 3495061

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

N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 3495061) has the molecular formula C33H29FN6O4S2 and a molecular weight of 656.77 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 3495061
• Molecular Formula: C33H29FN6O4S2
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.17
• IUPAC Name: N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H29FN6O4S2/c1-43-24-15-9-21(10-16-24)27-18-26(29-8-5-17-45-29)38-40(27)31(41)20-46-33-37-36-30(39(33)23-13-11-22(34)12-14-23)19-35-32(42)25-6-3-4-7-28(25)44-2/h3-17,27H,18-20H2,1-2H3,(H,35,42)
• InChIKey: LHRGWDWLRBGOJD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 3495061) is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

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

The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3OC)n2-c2ccc(F)cc2)cc1.

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

The InChIKey is LHRGWDWLRBGOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4S2/c1-43-24-15-9-21(10-16-24)27-18-26(29-8-5-17-45-29)38-40(27)31(41)20-46-33-37-36-30(39(33)23-13-11-22(34)12-14-23)19-35-32(42)25-6-3-4-7-28(25)44-2/h3-17,27H,18-20H2,1-2H3,(H,35,42).

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

N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 656.77 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 3495061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).