N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C25H25F5N4O3S — CID 77399092

IUPACN-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCCC(NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C25H25F5N4O3S/c1-3-4-20(18-10-9-17(13-19(18)27)38(2,36)37)32-24(35)33-22-14-31-34(16-7-5-15(26)6-8-16)21(22)11-12-23(33)25(28,29)30/h5-10,13-14,20,23H,3-4,11-12H2,1-2H3,(H,32,35)
InChIKeyIWJRXYAGWCEVGC-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.49
Rot. Bonds6

About N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 77399092) has the molecular formula C25H25F5N4O3S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID77399092
Molecular FormulaC25H25F5N4O3S
Molecular Weight556.56 g/mol
Exact Mass556.16
IUPAC NameN-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCCC(NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C25H25F5N4O3S/c1-3-4-20(18-10-9-17(13-19(18)27)38(2,36)37)32-24(35)33-22-14-31-34(16-7-5-15(26)6-8-16)21(22)11-12-23(33)25(28,29)30/h5-10,13-14,20,23H,3-4,11-12H2,1-2H3,(H,32,35)
InChIKeyIWJRXYAGWCEVGC-UHFFFAOYSA-N
XLogP5.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 77399092) is N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CCCC(NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is IWJRXYAGWCEVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O3S/c1-3-4-20(18-10-9-17(13-19(18)27)38(2,36)37)32-24(35)33-22-14-31-34(16-7-5-15(26)6-8-16)21(22)11-12-23(33)25(28,29)30/h5-10,13-14,20,23H,3-4,11-12H2,1-2H3,(H,32,35).
What are the key properties of N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 556.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 77399092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).