3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H33F2N5O3 — CID 126743873

IUPAC3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CC(OCC(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H33F2N5O3/c29-24(30)17-38-21-15-33(16-21)14-18-9-11-34(12-10-18)23-13-22(28(36)37)31-27-25(23)26(19-5-4-6-19)32-35(27)20-7-2-1-3-8-20/h1-3,7-8,13,18-19,21,24H,4-6,9-12,14-17H2,(H,36,37)
InChIKeyDFIYUPWGJCETIW-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.57
Rot. Bonds9

About 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743873) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743873
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CC(OCC(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C28H33F2N5O3/c29-24(30)17-38-21-15-33(16-21)14-18-9-11-34(12-10-18)23-13-22(28(36)37)31-27-25(23)26(19-5-4-6-19)32-35(27)20-7-2-1-3-8-20/h1-3,7-8,13,18-19,21,24H,4-6,9-12,14-17H2,(H,36,37)
InChIKeyDFIYUPWGJCETIW-UHFFFAOYSA-N
XLogP4.57
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
3-cyclobutyl-4-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743910
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742975
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743177
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-(3-morpholin-4-ylazetidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743622
3-cyclobutyl-4-[4-(2-methoxyethyl)piperidin-1-yl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742580

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743873) is 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(CN3CC(OCC(F)F)C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is DFIYUPWGJCETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c29-24(30)17-38-21-15-33(16-21)14-18-9-11-34(12-10-18)23-13-22(28(36)37)31-27-25(23)26(19-5-4-6-19)32-35(27)20-7-2-1-3-8-20/h1-3,7-8,13,18-19,21,24H,4-6,9-12,14-17H2,(H,36,37).
What are the key properties of 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 525.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-[[3-(2,2-difluoroethoxy)azetidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).