methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C30H36FN5O3 — CID 126741745

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741745) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126741745
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc(N2CCC3(CC2)CCN(C2COC2)CC3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C30H36FN5O3/c1-38-29(37)24-17-25(35-15-11-30(12-16-35)9-13-34(14-10-30)23-18-39-19-23)26-27(20-3-2-4-20)33-36(28(26)32-24)22-7-5-21(31)6-8-22/h5-8,17,20,23H,2-4,9-16,18-19H2,1H3
• InChIKey: CGKOSVZLQMDILJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741745) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3(CC2)CCN(C2COC2)CC3)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is CGKOSVZLQMDILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-38-29(37)24-17-25(35-15-11-30(12-16-35)9-13-34(14-10-30)23-18-39-19-23)26-27(20-3-2-4-20)33-36(28(26)32-24)22-7-5-21(31)6-8-22/h5-8,17,20,23H,2-4,9-16,18-19H2,1H3.

What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).