methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C29H36FN5O3 — CID 126742570

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742570) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126742570
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc(N2CCC(N(C)C3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C29H36FN5O3/c1-33(22-12-16-38-17-13-22)21-10-14-34(15-11-21)25-18-24(29(36)37-2)31-28-26(25)27(19-4-3-5-19)32-35(28)23-8-6-20(30)7-9-23/h6-9,18-19,21-22H,3-5,10-17H2,1-2H3
• InChIKey: SHSAAOINFCLDAP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
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-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742570) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N(C)C3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is SHSAAOINFCLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-33(22-12-16-38-17-13-22)21-10-14-34(15-11-21)25-18-24(29(36)37-2)31-28-26(25)27(19-4-3-5-19)32-35(28)23-8-6-20(30)7-9-23/h6-9,18-19,21-22H,3-5,10-17H2,1-2H3.

What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.69, 6 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-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).