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

C37H35FN6O5S — CID 99660781

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

N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 99660781) has the molecular formula C37H35FN6O5S and a molecular weight of 694.79 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-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-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• PubChem CID: 99660781
• Molecular Formula: C37H35FN6O5S
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.24
• IUPAC Name: N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3Cc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C37H35FN6O5S/c1-47-28-17-15-25(16-18-28)30-20-31(29-13-8-14-32(48-2)35(29)49-3)44(42-30)34(45)23-50-37-41-40-33(43(37)22-24-9-5-4-6-10-24)21-39-36(46)26-11-7-12-27(38)19-26/h4-19,31H,20-23H2,1-3H3,(H,39,46)/t31-/m1/s1
• InChIKey: MSJUXTORPOIESC-WJOKGBTCSA-N
• XLogP: 5.89
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
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-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-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-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 99660781) is N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-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-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-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-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccc(F)c4)n3Cc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1.

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

The InChIKey is MSJUXTORPOIESC-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H35FN6O5S/c1-47-28-17-15-25(16-18-28)30-20-31(29-13-8-14-32(48-2)35(29)49-3)44(42-30)34(45)23-50-37-41-40-33(43(37)22-24-9-5-4-6-10-24)21-39-36(46)26-11-7-12-27(38)19-26/h4-19,31H,20-23H2,1-3H3,(H,39,46)/t31-/m1/s1.

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

N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 694.79 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 99660781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).