3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H34FN5O3 — CID 126742172

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3C(CCN3C3CCOCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O3/c30-20-4-6-22(7-5-20)35-28-26(27(32-35)18-2-1-3-18)25(16-23(31-28)29(36)37)33-12-9-24-19(17-33)8-13-34(24)21-10-14-38-15-11-21/h4-7,16,18-19,21,24H,1-3,8-15,17H2,(H,36,37)
InChIKeyRYMVUSLVRIHOOA-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.60
Rot. Bonds5

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742172) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742172
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3C(CCN3C3CCOCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O3/c30-20-4-6-22(7-5-20)35-28-26(27(32-35)18-2-1-3-18)25(16-23(31-28)29(36)37)33-12-9-24-19(17-33)8-13-34(24)21-10-14-38-15-11-21/h4-7,16,18-19,21,24H,1-3,8-15,17H2,(H,36,37)
InChIKeyRYMVUSLVRIHOOA-UHFFFAOYSA-N
XLogP4.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742172) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC3C(CCN3C3CCOCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is RYMVUSLVRIHOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c30-20-4-6-22(7-5-20)35-28-26(27(32-35)18-2-1-3-18)25(16-23(31-28)29(36)37)33-12-9-24-19(17-33)8-13-34(24)21-10-14-38-15-11-21/h4-7,16,18-19,21,24H,1-3,8-15,17H2,(H,36,37).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).