3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H34FN5O4 — CID 126742723

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3(CC2)CC(N2CCOCC2)CO3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O4/c30-20-4-6-21(7-5-20)35-27-25(26(32-35)19-2-1-3-19)24(16-23(31-27)28(36)37)34-10-8-29(9-11-34)17-22(18-39-29)33-12-14-38-15-13-33/h4-7,16,19,22H,1-3,8-15,17-18H2,(H,36,37)
InChIKeyMOGQNKUDTKVKQK-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.99
Rot. Bonds5

About 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742723) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742723
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC3(CC2)CC(N2CCOCC2)CO3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O4/c30-20-4-6-21(7-5-20)35-27-25(26(32-35)19-2-1-3-19)24(16-23(31-27)28(36)37)34-10-8-29(9-11-34)17-22(18-39-29)33-12-14-38-15-13-33/h4-7,16,19,22H,1-3,8-15,17-18H2,(H,36,37)
InChIKeyMOGQNKUDTKVKQK-UHFFFAOYSA-N
XLogP3.99
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.99
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-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742723) is 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-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-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC3(CC2)CC(N2CCOCC2)CO3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is MOGQNKUDTKVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c30-20-4-6-21(7-5-20)35-27-25(26(32-35)19-2-1-3-19)24(16-23(31-27)28(36)37)34-10-8-29(9-11-34)17-22(18-39-29)33-12-14-38-15-13-33/h4-7,16,19,22H,1-3,8-15,17-18H2,(H,36,37).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 535.62 g/mol, XLogP of 3.99, 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-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).