N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

C23H23BrF4N4O2S — CID 58140227

IUPACN-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)n1ncc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1cc(F)ccc1Br
InChIInChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-10-14(25)6-8-18(16)24)17(12-30-32)20(13-4-5-13)31-35(33,34)15-7-9-19(29-11-15)23(26,27)28/h6-13,20,31H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyOZWYOLJOMAJMQO-HXUWFJFHSA-N
MW575.43 g/mol
LogP6.05
Rot. Bonds6

About N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide

N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 58140227) has the molecular formula C23H23BrF4N4O2S and a molecular weight of 575.43 g/mol. Its IUPAC name is N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID58140227
Molecular FormulaC23H23BrF4N4O2S
Molecular Weight575.43 g/mol
Exact Mass574.07
IUPAC NameN-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)n1ncc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1cc(F)ccc1Br
InChIInChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-10-14(25)6-8-18(16)24)17(12-30-32)20(13-4-5-13)31-35(33,34)15-7-9-19(29-11-15)23(26,27)28/h6-13,20,31H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyOZWYOLJOMAJMQO-HXUWFJFHSA-N
XLogP6.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-[3-(5-bromo-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 134948087
N-benzyl-1-(difluoromethyl)-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]pyrazole-4-sulfonamide
CID 46957258
N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-1-methylpyrazole-4-sulfonamide
CID 53606435
2-fluoro-N-((1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)methyl)benzenesulfonamide
CID 71797534
N-(2-(3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 71807876
N-(2-(5-cyclopropyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)-1-(2,5-difluorophenyl)methanesulfonamide
CID 72718703
N-(2-(5-cyclopropyl-3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 72718765
4-[6-Bromo-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9889757
4-[1-Methyl-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
CID 19355252
4-[4-(4-Fluorophenyl)-1-(2-pyridin-2-ylethyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355314
4-[5-(Difluoromethyl)-1-methyl-4-pyridin-4-ylpyrazol-3-yl]benzenesulfonamide
CID 19355407
4-[5-(Difluoromethyl)-1-methyl-3-pyridin-4-ylpyrazol-4-yl]benzenesulfonamide
CID 19355755

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 58140227) is N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is CC(C)(C)n1ncc([C@H](NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1cc(F)ccc1Br.
What is the InChIKey of N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is OZWYOLJOMAJMQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-10-14(25)6-8-18(16)24)17(12-30-32)20(13-4-5-13)31-35(33,34)15-7-9-19(29-11-15)23(26,27)28/h6-13,20,31H,4-5H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 575.43 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 58140227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).