N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C34H31F4N5O2S — CID 177013391

About N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013391) has the molecular formula C34H31F4N5O2S and a molecular weight of 649.71 g/mol. Its IUPAC name is N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013391
• Molecular Formula: C34H31F4N5O2S
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.21
• IUPAC Name: N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=CCN(C=C)SCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
• InChI: InChI=1S/C34H31F4N5O2S/c1-4-19-41(5-2)46-21-27-29-28(22-15-17-25(35)18-16-22)30(39-31(44)23-11-10-12-24(20-23)34(36,37)38)33(45)42(6-3)32(29)43(40-27)26-13-8-7-9-14-26/h4-5,7-18,20,28,30H,1-2,6,19,21H2,3H3,(H,39,44)
• InChIKey: CAIMNEHKXQHMAG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177013391) is N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=CCN(C=C)SCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)C(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC.

What is the InChIKey of N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is CAIMNEHKXQHMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O2S/c1-4-19-41(5-2)46-21-27-29-28(22-15-17-25(35)18-16-22)30(39-31(44)23-11-10-12-24(20-23)34(36,37)38)33(45)42(6-3)32(29)43(40-27)26-13-8-7-9-14-26/h4-5,7-18,20,28,30H,1-2,6,19,21H2,3H3,(H,39,44).

What are the key properties of N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 649.71 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[ethenyl(prop-2-enyl)amino]sulfanylmethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).