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

C32H26F2N6O2S2 — CID 99660163

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

2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99660163) has the molecular formula C32H26F2N6O2S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 99660163
• Molecular Formula: C32H26F2N6O2S2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.15
• IUPAC Name: 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c1
• InChI: InChI=1S/C32H26F2N6O2S2/c1-20-6-4-7-23(16-20)39-29(18-35-31(42)24-8-2-3-9-25(24)34)36-37-32(39)44-19-30(41)40-27(21-11-13-22(33)14-12-21)17-26(38-40)28-10-5-15-43-28/h2-16,27H,17-19H2,1H3,(H,35,42)/t27-/m0/s1
• InChIKey: XLJWSZMPEDGAQZ-MHZLTWQESA-N
• XLogP: 6.32
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 99660163) is 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(-n2c(CNC(=O)c3ccccc3F)nnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c1.

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

The InChIKey is XLJWSZMPEDGAQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H26F2N6O2S2/c1-20-6-4-7-23(16-20)39-29(18-35-31(42)24-8-2-3-9-25(24)34)36-37-32(39)44-19-30(41)40-27(21-11-13-22(33)14-12-21)17-26(38-40)28-10-5-15-43-28/h2-16,27H,17-19H2,1H3,(H,35,42)/t27-/m0/s1.

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

2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 628.73 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99660163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).