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

C33H29FN6O2S2 — CID 94319876

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

N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 94319876) has the molecular formula C33H29FN6O2S2 and a molecular weight of 624.77 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 94319876
• Molecular Formula: C33H29FN6O2S2
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.18
• IUPAC Name: N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1Cc1ccccc1
• InChI: InChI=1S/C33H29FN6O2S2/c34-26-15-13-25(14-16-26)28-19-27(29-12-7-17-43-29)38-40(28)32(42)22-44-33-37-36-30(39(33)21-24-10-5-2-6-11-24)20-35-31(41)18-23-8-3-1-4-9-23/h1-17,28H,18-22H2,(H,35,41)/t28-/m1/s1
• InChIKey: RMAABDZTLPTQPD-MUUNZHRXSA-N
• XLogP: 5.86
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 94319876) is N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1Cc1ccccc1.

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

The InChIKey is RMAABDZTLPTQPD-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H29FN6O2S2/c34-26-15-13-25(14-16-26)28-19-27(29-12-7-17-43-29)38-40(28)32(42)22-44-33-37-36-30(39(33)21-24-10-5-2-6-11-24)20-35-31(41)18-23-8-3-1-4-9-23/h1-17,28H,18-22H2,(H,35,41)/t28-/m1/s1.

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

N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 624.77 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 94319876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).