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

C23H23BrF4N4O2S — CID 66701489

IUPACN-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-8-6-14(25)10-18(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
InChIKeyIDMPWOQKCYJDRA-UHFFFAOYSA-N
MW575.43 g/mol
LogP6.05
Rot. Bonds6

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

N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 66701489) has the molecular formula C23H23BrF4N4O2S and a molecular weight of 575.43 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID66701489
Molecular FormulaC23H23BrF4N4O2S
Molecular Weight575.43 g/mol
Exact Mass574.07
IUPAC NameN-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESCC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1ccc(F)cc1Br
InChIInChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-8-6-14(25)10-18(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
InChIKeyIDMPWOQKCYJDRA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 66701489) is N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is CC(C)(C)n1ncc(C(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)C2CC2)c1-c1ccc(F)cc1Br.
What is the InChIKey of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is IDMPWOQKCYJDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF4N4O2S/c1-22(2,3)32-21(16-8-6-14(25)10-18(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.
What are the key properties of N-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-[[5-(2-bromo-4-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-[[5-(2-bromo-4-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 66701489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).