3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H33FN4O4 — CID 126752531

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(c(C3CCC3)nn2-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33FN4O4/c1-16-21(17-12-14-32(15-13-17)27(36)37-28(2,3)4)22-24(18-6-5-7-18)31-33(20-10-8-19(29)9-11-20)25(22)30-23(16)26(34)35/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,34,35)
InChIKeyWUYBTIVLXZRXJV-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.95
Rot. Bonds4

About 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126752531) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126752531
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(c(C3CCC3)nn2-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33FN4O4/c1-16-21(17-12-14-32(15-13-17)27(36)37-28(2,3)4)22-24(18-6-5-7-18)31-33(20-10-8-19(29)9-11-20)25(22)30-23(16)26(34)35/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,34,35)
InChIKeyWUYBTIVLXZRXJV-UHFFFAOYSA-N
XLogP5.95
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126752531) is 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1c(C(=O)O)nc2c(c(C3CCC3)nn2-c2ccc(F)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is WUYBTIVLXZRXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-16-21(17-12-14-32(15-13-17)27(36)37-28(2,3)4)22-24(18-6-5-7-18)31-33(20-10-8-19(29)9-11-20)25(22)30-23(16)26(34)35/h8-11,17-18H,5-7,12-15H2,1-4H3,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 508.59 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126752531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).