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

C29H26F2N6O3S — CID 98177051

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

3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 98177051) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 98177051
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3C)[C@H](c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C29H26F2N6O3S/c1-36-26(16-32-28(39)20-4-3-5-22(31)14-20)33-34-29(36)41-17-27(38)37-25(19-6-10-21(30)11-7-19)15-24(35-37)18-8-12-23(40-2)13-9-18/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m0/s1
• InChIKey: MPSUZFBMXKRZPT-VWLOTQADSA-N
• XLogP: 4.50
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 98177051) is 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3C)[C@H](c3ccc(F)cc3)C2)cc1.

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

The InChIKey is MPSUZFBMXKRZPT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-36-26(16-32-28(39)20-4-3-5-22(31)14-20)33-34-29(36)41-17-27(38)37-25(19-6-10-21(30)11-7-19)15-24(35-37)18-8-12-23(40-2)13-9-18/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m0/s1.

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

3-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 576.63 g/mol, XLogP of 4.50, 9 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-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 98177051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).