4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C23H19F4N5O2S — CID 78324962

IUPAC4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)c1cc(F)c(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H19F4N5O2S/c1-31(2)20-12-19(24)17(14-7-9-29-10-8-14)11-18(20)21-13-22(23(25,26)27)30-32(21)15-3-5-16(6-4-15)35(28,33)34/h3-13H,1-2H3,(H2,28,33,34)
InChIKeyJZAZGOAKBAAESO-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.47
Rot. Bonds5

About 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324962) has the molecular formula C23H19F4N5O2S and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324962
Molecular FormulaC23H19F4N5O2S
Molecular Weight505.50 g/mol
Exact Mass505.12
IUPAC Name4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)c1cc(F)c(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H19F4N5O2S/c1-31(2)20-12-19(24)17(14-7-9-29-10-8-14)11-18(20)21-13-22(23(25,26)27)30-32(21)15-3-5-16(6-4-15)35(28,33)34/h3-13H,1-2H3,(H2,28,33,34)
InChIKeyJZAZGOAKBAAESO-UHFFFAOYSA-N
XLogP4.47
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324962) is 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CN(C)c1cc(F)c(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is JZAZGOAKBAAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O2S/c1-31(2)20-12-19(24)17(14-7-9-29-10-8-14)11-18(20)21-13-22(23(25,26)27)30-32(21)15-3-5-16(6-4-15)35(28,33)34/h3-13H,1-2H3,(H2,28,33,34).
What are the key properties of 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 505.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(dimethylamino)-4-fluoro-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).