(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C23H29F3N4O3S — CID 86270150

IUPAC(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)(C)S(=O)(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C23H29F3N4O3S/c1-22(2,3)34(32,33)30-13-10-17-19(14-30)27-28-20(17)21(31)29-11-8-15(9-12-29)16-6-4-5-7-18(16)23(24,25)26/h4-7,15H,8-14H2,1-3H3,(H,27,28)
InChIKeySQFILSKAXKPOBZ-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.93
Rot. Bonds3

About (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 86270150) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID86270150
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)(C)S(=O)(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C23H29F3N4O3S/c1-22(2,3)34(32,33)30-13-10-17-19(14-30)27-28-20(17)21(31)29-11-8-15(9-12-29)16-6-4-5-7-18(16)23(24,25)26/h4-7,15H,8-14H2,1-3H3,(H,27,28)
InChIKeySQFILSKAXKPOBZ-UHFFFAOYSA-N
XLogP3.93
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 86270150) is (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)(C)S(=O)(=O)N1CCc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is SQFILSKAXKPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-22(2,3)34(32,33)30-13-10-17-19(14-30)27-28-20(17)21(31)29-11-8-15(9-12-29)16-6-4-5-7-18(16)23(24,25)26/h4-7,15H,8-14H2,1-3H3,(H,27,28).
What are the key properties of (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 498.57 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 86270150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).