(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate

C23H26F2N4O4S — CID 127048820

IUPAC(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1)C(F)F
InChIInChI=1S/C23H26F2N4O4S/c1-23(2,21(24)25)33-22(30)28-10-8-17(9-11-28)29-20-14-26-19(12-16(20)13-27-29)15-4-6-18(7-5-15)34(3,31)32/h4-7,12-14,17,21H,8-11H2,1-3H3
InChIKeyCYZKSRYMGPWAQR-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.32
Rot. Bonds5

About (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate

(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 127048820) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID127048820
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1)C(F)F
InChIInChI=1S/C23H26F2N4O4S/c1-23(2,21(24)25)33-22(30)28-10-8-17(9-11-28)29-20-14-26-19(12-16(20)13-27-29)15-4-6-18(7-5-15)34(3,31)32/h4-7,12-14,17,21H,8-11H2,1-3H3
InChIKeyCYZKSRYMGPWAQR-UHFFFAOYSA-N
XLogP4.32
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (CID 127048820) is (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1)C(F)F.
What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is CYZKSRYMGPWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-23(2,21(24)25)33-22(30)28-10-8-17(9-11-28)29-20-14-26-19(12-16(20)13-27-29)15-4-6-18(7-5-15)34(3,31)32/h4-7,12-14,17,21H,8-11H2,1-3H3.
What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127048820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).