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

C35H33FN6O4S2 — CID 99660973

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

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 99660973) has the molecular formula C35H33FN6O4S2 and a molecular weight of 684.82 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
• PubChem CID: 99660973
• Molecular Formula: C35H33FN6O4S2
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.20
• IUPAC Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2CCc2ccccc2)c1
• InChI: InChI=1S/C35H33FN6O4S2/c1-45-27-17-25(18-28(19-27)46-2)34(44)37-21-32-38-39-35(41(32)15-14-23-7-4-3-5-8-23)48-22-33(43)42-30(24-10-12-26(36)13-11-24)20-29(40-42)31-9-6-16-47-31/h3-13,16-19,30H,14-15,20-22H2,1-2H3,(H,37,44)/t30-/m1/s1
• InChIKey: INVFAHDOPQILDN-SSEXGKCCSA-N
• XLogP: 6.14
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide (CID 99660973) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide.

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

The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2CCc2ccccc2)c1.

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

The InChIKey is INVFAHDOPQILDN-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H33FN6O4S2/c1-45-27-17-25(18-28(19-27)46-2)34(44)37-21-32-38-39-35(41(32)15-14-23-7-4-3-5-8-23)48-22-33(43)42-30(24-10-12-26(36)13-11-24)20-29(40-42)31-9-6-16-47-31/h3-13,16-19,30H,14-15,20-22H2,1-2H3,(H,37,44)/t30-/m1/s1.

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

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 684.82 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 99660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).