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

C32H26FN7O5S2 — CID 99661166

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

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 99661166) has the molecular formula C32H26FN7O5S2 and a molecular weight of 671.74 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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 99661166
• Molecular Formula: C32H26FN7O5S2
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.14
• IUPAC Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H26FN7O5S2/c1-45-27-6-3-2-5-24(27)31(42)34-18-29-35-36-32(38(29)22-12-14-23(15-13-22)40(43)44)47-19-30(41)39-26(20-8-10-21(33)11-9-20)17-25(37-39)28-7-4-16-46-28/h2-16,26H,17-19H2,1H3,(H,34,42)/t26-/m1/s1
• InChIKey: HWURPVZCLYMFPN-AREMUKBSSA-N
• XLogP: 5.78
• TPSA: 144.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 99661166) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.

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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The InChIKey is HWURPVZCLYMFPN-AREMUKBSSA-N. The full InChI is InChI=1S/C32H26FN7O5S2/c1-45-27-6-3-2-5-24(27)31(42)34-18-29-35-36-32(38(29)22-12-14-23(15-13-22)40(43)44)47-19-30(41)39-26(20-8-10-21(33)11-9-20)17-25(37-39)28-7-4-16-46-28/h2-16,26H,17-19H2,1H3,(H,34,42)/t26-/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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 671.74 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 99661166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).