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

C28H32FN5O4 — CID 129013298

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3C(C2)OCC3N2CCOCC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H32FN5O4/c29-18-4-6-19(7-5-18)34-27-25(26(31-34)17-2-1-3-17)22(14-21(30-27)28(35)36)33-9-8-20-23(16-38-24(20)15-33)32-10-12-37-13-11-32/h4-7,14,17,20,23-24H,1-3,8-13,15-16H2,(H,35,36)
InChIKeyRPWSFIJODAQILM-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.45
Rot. Bonds5

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 129013298) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID129013298
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3C(C2)OCC3N2CCOCC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H32FN5O4/c29-18-4-6-19(7-5-18)34-27-25(26(31-34)17-2-1-3-17)22(14-21(30-27)28(35)36)33-9-8-20-23(16-38-24(20)15-33)32-10-12-37-13-11-32/h4-7,14,17,20,23-24H,1-3,8-13,15-16H2,(H,35,36)
InChIKeyRPWSFIJODAQILM-UHFFFAOYSA-N
XLogP3.45
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 129013298) is 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC3C(C2)OCC3N2CCOCC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is RPWSFIJODAQILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c29-18-4-6-19(7-5-18)34-27-25(26(31-34)17-2-1-3-17)22(14-21(30-27)28(35)36)33-9-8-20-23(16-38-24(20)15-33)32-10-12-37-13-11-32/h4-7,14,17,20,23-24H,1-3,8-13,15-16H2,(H,35,36).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 521.59 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 129013298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).