N-[[5-[2-[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]benzamide

C33H29FN6O2S2 — CID 4252614

About N-[[5-[2-[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]benzamide

N-[[5-[2-[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]benzamide (PubChem CID 4252614) has the molecular formula C33H29FN6O2S2 and a molecular weight of 624.77 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-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[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]benzamide
• PubChem CID: 4252614
• Molecular Formula: C33H29FN6O2S2
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.18
• IUPAC Name: N-[[5-[2-[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]benzamide
• SMILES: O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H29FN6O2S2/c34-26-15-13-24(14-16-26)28-20-27(29-12-7-19-43-29)38-40(28)31(41)22-44-33-37-36-30(21-35-32(42)25-10-5-2-6-11-25)39(33)18-17-23-8-3-1-4-9-23/h1-16,19,28H,17-18,20-22H2,(H,35,42)
• InChIKey: MSTNXJLIZRAHFS-UHFFFAOYSA-N
• XLogP: 6.12
• 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	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[5-[2-[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]benzamide (CID 4252614) is N-[[5-[2-[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]benzamide.

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-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for N-[[5-[2-[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]benzamide is O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1CCc1ccccc1)c1ccccc1.

What is the InChIKey of N-[[5-[2-[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]benzamide?

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

N-[[5-[2-[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]benzamide has a molecular weight of 624.77 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4252614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).