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

C22H25FN4O4S — CID 127048482

IUPACpropan-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
InChIInChI=1S/C22H25FN4O4S/c1-14(2)31-22(28)26-8-6-16(7-9-26)27-21-13-24-20(10-15(21)12-25-27)18-5-4-17(11-19(18)23)32(3,29)30/h4-5,10-14,16H,6-9H2,1-3H3
InChIKeySEIMWXFOAXTVGB-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.82
Rot. Bonds4

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

propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 127048482) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID127048482
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Namepropan-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
InChIInChI=1S/C22H25FN4O4S/c1-14(2)31-22(28)26-8-6-16(7-9-26)27-21-13-24-20(10-15(21)12-25-27)18-5-4-17(11-19(18)23)32(3,29)30/h4-5,10-14,16H,6-9H2,1-3H3
InChIKeySEIMWXFOAXTVGB-UHFFFAOYSA-N
XLogP3.82
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate (CID 127048482) is propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-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.
What is the InChIKey of propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is SEIMWXFOAXTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-14(2)31-22(28)26-8-6-16(7-9-26)27-21-13-24-20(10-15(21)12-25-27)18-5-4-17(11-19(18)23)32(3,29)30/h4-5,10-14,16H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127048482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).