3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide

C34H31FN6O2S2 — CID 99660876

About 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide

3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99660876) has the molecular formula C34H31FN6O2S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 99660876
• Molecular Formula: C34H31FN6O2S2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.19
• IUPAC Name: 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2CCc2ccccc2)cc1
• InChI: InChI=1S/C34H31FN6O2S2/c1-23-12-14-25(15-13-23)29-20-28(30-11-6-18-44-30)39-41(29)32(42)22-45-34-38-37-31(40(34)17-16-24-7-3-2-4-8-24)21-36-33(43)26-9-5-10-27(35)19-26/h2-15,18-19,29H,16-17,20-22H2,1H3,(H,36,43)/t29-/m1/s1
• InChIKey: VTPULRWVGWSMNZ-GDLZYMKVSA-N
• XLogP: 6.43
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 99660876) is 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc(F)c3)n2CCc2ccccc2)cc1.

What is the InChIKey of 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is VTPULRWVGWSMNZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H31FN6O2S2/c1-23-12-14-25(15-13-23)29-20-28(30-11-6-18-44-30)39-41(29)32(42)22-45-34-38-37-31(40(34)17-16-24-7-3-2-4-8-24)21-36-33(43)26-9-5-10-27(35)19-26/h2-15,18-19,29H,16-17,20-22H2,1H3,(H,36,43)/t29-/m1/s1.

What are the key properties of 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 638.79 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[5-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99660876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).