(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

C19H24F3N3O2S — CID 46883804

IUPAC(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESCC(C)[C@H]1Cc2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O2S/c1-11(2)17-9-16-15(10-23-24-16)18(12(3)4)25(17)28(26,27)14-7-5-13(6-8-14)19(20,21)22/h5-8,10-12,17-18H,9H2,1-4H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyYZBKPKKTDXQEEB-QZTJIDSGSA-N
MW415.48 g/mol
LogP4.40
Rot. Bonds4

About (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (PubChem CID 46883804) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
PubChem CID46883804
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESCC(C)[C@H]1Cc2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N3O2S/c1-11(2)17-9-16-15(10-23-24-16)18(12(3)4)25(17)28(26,27)14-7-5-13(6-8-14)19(20,21)22/h5-8,10-12,17-18H,9H2,1-4H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyYZBKPKKTDXQEEB-QZTJIDSGSA-N
XLogP4.40
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The IUPAC name of (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (CID 46883804) is (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.
What is the SMILES notation for (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The canonical SMILES for (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is CC(C)[C@H]1Cc2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The InChIKey is YZBKPKKTDXQEEB-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H24F3N3O2S/c1-11(2)17-9-16-15(10-23-24-16)18(12(3)4)25(17)28(26,27)14-7-5-13(6-8-14)19(20,21)22/h5-8,10-12,17-18H,9H2,1-4H3,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine has a molecular weight of 415.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is sourced from PubChem (CID 46883804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).