N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide

C34H30FN7O4S2 — CID 99660970

About N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide

N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide (PubChem CID 99660970) has the molecular formula C34H30FN7O4S2 and a molecular weight of 683.79 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide
• PubChem CID: 99660970
• Molecular Formula: C34H30FN7O4S2
• Molecular Weight: 683.79 g/mol
• Exact Mass: 683.18
• IUPAC Name: N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2CCc2ccccc2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C34H30FN7O4S2/c1-22-26(9-5-10-28(22)42(45)46)33(44)36-20-31-37-38-34(40(31)17-16-23-7-3-2-4-8-23)48-21-32(43)41-29(24-12-14-25(35)15-13-24)19-27(39-41)30-11-6-18-47-30/h2-15,18,29H,16-17,19-21H2,1H3,(H,36,44)/t29-/m0/s1
• InChIKey: PZZDRZRIEWTARX-LJAQVGFWSA-N
• XLogP: 6.34
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3S)-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]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide (CID 99660970) is N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2CCc2ccccc2)cccc1[N+](=O)[O-].

What is the InChIKey of N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide?

The InChIKey is PZZDRZRIEWTARX-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30FN7O4S2/c1-22-26(9-5-10-28(22)42(45)46)33(44)36-20-31-37-38-34(40(31)17-16-23-7-3-2-4-8-23)48-21-32(43)41-29(24-12-14-25(35)15-13-24)19-27(39-41)30-11-6-18-47-30/h2-15,18,29H,16-17,19-21H2,1H3,(H,36,44)/t29-/m0/s1.

What are the key properties of N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide?

N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide has a molecular weight of 683.79 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-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]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 99660970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).