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

C33H29FN6O4S2 — CID 4693995

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

N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 4693995) has the molecular formula C33H29FN6O4S2 and a molecular weight of 656.77 g/mol. Its IUPAC name is N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• PubChem CID: 4693995
• Molecular Formula: C33H29FN6O4S2
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.17
• IUPAC Name: N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C33H29FN6O4S2/c1-43-27-15-12-22(17-28(27)44-2)32(42)35-19-30-36-37-33(39(30)24-7-4-3-5-8-24)46-20-31(41)40-26(21-10-13-23(34)14-11-21)18-25(38-40)29-9-6-16-45-29/h3-17,26H,18-20H2,1-2H3,(H,35,42)
• InChIKey: JMPMPVFCRFULSH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 4693995) is N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2-c2ccccc2)cc1OC.

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

The InChIKey is JMPMPVFCRFULSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4S2/c1-43-27-15-12-22(17-28(27)44-2)32(42)35-19-30-36-37-33(39(30)24-7-4-3-5-8-24)46-20-31(41)40-26(21-10-13-23(34)14-11-21)18-25(38-40)29-9-6-16-45-29/h3-17,26H,18-20H2,1-2H3,(H,35,42).

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

N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 656.77 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4693995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).