N-[3-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C29H24ClF4N5O3S — CID 177012969

About N-[3-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[3-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177012969) has the molecular formula C29H24ClF4N5O3S and a molecular weight of 634.06 g/mol. Its IUPAC name is N-[3-(chloromethylsulfinylamino)-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-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177012969
• Molecular Formula: C29H24ClF4N5O3S
• Molecular Weight: 634.06 g/mol
• Exact Mass: 633.12
• IUPAC Name: N-[3-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(NS(=O)CCl)nn(-c3ccccc3)c21
• InChI: InChI=1S/C29H24ClF4N5O3S/c1-2-38-27-23(25(37-43(42)16-30)36-39(27)21-9-4-3-5-10-21)22(17-11-13-20(31)14-12-17)24(28(38)41)35-26(40)18-7-6-8-19(15-18)29(32,33)34/h3-15,22,24H,2,16H2,1H3,(H,35,40)(H,36,37)
• InChIKey: KLHSEEHVKVFKJT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethylsulfinylamino)-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-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177012969) is N-[3-(chloromethylsulfinylamino)-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-(chloromethylsulfinylamino)-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-(chloromethylsulfinylamino)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(NS(=O)CCl)nn(-c3ccccc3)c21.

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

The InChIKey is KLHSEEHVKVFKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF4N5O3S/c1-2-38-27-23(25(37-43(42)16-30)36-39(27)21-9-4-3-5-10-21)22(17-11-13-20(31)14-12-17)24(28(38)41)35-26(40)18-7-6-8-19(15-18)29(32,33)34/h3-15,22,24H,2,16H2,1H3,(H,35,40)(H,36,37).

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

N-[3-(chloromethylsulfinylamino)-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 634.06 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(chloromethylsulfinylamino)-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 177012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).