N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide

C23H27F3N4O3S — CID 67550846

IUPACN-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide
SMILESCC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(CO)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C23H27F3N4O3S/c1-22(2,3)18(20(15-31)29-34(32,33)21-6-4-5-12-27-21)14-30-13-11-19(28-30)16-7-9-17(10-8-16)23(24,25)26/h4-13,18,20,29,31H,14-15H2,1-3H3/t18-,20?/m0/s1
InChIKeyRPIIFGCDVIWQJJ-LROBGIAVSA-N
MW496.56 g/mol
LogP3.97
Rot. Bonds8

About N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide

N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide (PubChem CID 67550846) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide
PubChem CID67550846
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC NameN-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide
SMILESCC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(CO)NS(=O)(=O)c1ccccn1
InChIInChI=1S/C23H27F3N4O3S/c1-22(2,3)18(20(15-31)29-34(32,33)21-6-4-5-12-27-21)14-30-13-11-19(28-30)16-7-9-17(10-8-16)23(24,25)26/h4-13,18,20,29,31H,14-15H2,1-3H3/t18-,20?/m0/s1
InChIKeyRPIIFGCDVIWQJJ-LROBGIAVSA-N
XLogP3.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide?
The IUPAC name of N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide (CID 67550846) is N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide is CC(C)(C)[C@@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(CO)NS(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide?
The InChIKey is RPIIFGCDVIWQJJ-LROBGIAVSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-22(2,3)18(20(15-31)29-34(32,33)21-6-4-5-12-27-21)14-30-13-11-19(28-30)16-7-9-17(10-8-16)23(24,25)26/h4-13,18,20,29,31H,14-15H2,1-3H3/t18-,20?/m0/s1.
What are the key properties of N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide?
N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide has a molecular weight of 496.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-hydroxy-4,4-dimethyl-3-[[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pentan-2-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 67550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).