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

C23H25F3N4O4S — CID 127050518

IUPAC(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1)C(F)F
InChIInChI=1S/C23H25F3N4O4S/c1-23(2,21(25)26)34-22(31)29-8-6-15(7-9-29)30-20-13-27-19(10-14(20)12-28-30)17-5-4-16(11-18(17)24)35(3,32)33/h4-5,10-13,15,21H,6-9H2,1-3H3
InChIKeyUFXSEAVVMTXRLL-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.46
Rot. Bonds5

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

(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 127050518) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-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-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID127050518
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1)C(F)F
InChIInChI=1S/C23H25F3N4O4S/c1-23(2,21(25)26)34-22(31)29-8-6-15(7-9-29)30-20-13-27-19(10-14(20)12-28-30)17-5-4-16(11-18(17)24)35(3,32)33/h4-5,10-13,15,21H,6-9H2,1-3H3
InChIKeyUFXSEAVVMTXRLL-UHFFFAOYSA-N
XLogP4.46
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.46
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-(2-fluoro-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-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (CID 127050518) is (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-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-(2-fluoro-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-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc32)CC1)C(F)F.
What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is UFXSEAVVMTXRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-23(2,21(25)26)34-22(31)29-8-6-15(7-9-29)30-20-13-27-19(10-14(20)12-28-30)17-5-4-16(11-18(17)24)35(3,32)33/h4-5,10-13,15,21H,6-9H2,1-3H3.
What are the key properties of (1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
(1,1-difluoro-2-methylpropan-2-yl) 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 4.46, 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-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127050518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).