2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

C24H18F3N5O4S — CID 10186702

IUPAC2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-n3ccccc3=O)cc1)CC2
InChIInChI=1S/C24H18F3N5O4S/c25-24(26,27)22-17-12-14-31(16-10-8-15(9-11-16)30-13-4-3-7-20(30)33)23(34)21(17)32(29-22)18-5-1-2-6-19(18)37(28,35)36/h1-11,13H,12,14H2,(H2,28,35,36)
InChIKeyDAXVNEIBNBFTAL-UHFFFAOYSA-N
MW529.50 g/mol
LogP2.89
Rot. Bonds4

About 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (PubChem CID 10186702) has the molecular formula C24H18F3N5O4S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
PubChem CID10186702
Molecular FormulaC24H18F3N5O4S
Molecular Weight529.50 g/mol
Exact Mass529.10
IUPAC Name2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-n3ccccc3=O)cc1)CC2
InChIInChI=1S/C24H18F3N5O4S/c25-24(26,27)22-17-12-14-31(16-10-8-15(9-11-16)30-13-4-3-7-20(30)33)23(34)21(17)32(29-22)18-5-1-2-6-19(18)37(28,35)36/h1-11,13H,12,14H2,(H2,28,35,36)
InChIKeyDAXVNEIBNBFTAL-UHFFFAOYSA-N
XLogP2.89
TPSA120.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (CID 10186702) is 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-n3ccccc3=O)cc1)CC2.
What is the InChIKey of 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The InChIKey is DAXVNEIBNBFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4S/c25-24(26,27)22-17-12-14-31(16-10-8-15(9-11-16)30-13-4-3-7-20(30)33)23(34)21(17)32(29-22)18-5-1-2-6-19(18)37(28,35)36/h1-11,13H,12,14H2,(H2,28,35,36).
What are the key properties of 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide has a molecular weight of 529.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxo-6-[4-(2-oxo-1-pyridinyl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 10186702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).