4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H28FN7O2 — CID 155296357

About 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296357) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155296357
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(C#CC5(O)CCC5)cn5ncc(C#N)c45)cn2)C3)cc1F
• InChI: InChI=1S/C31H28FN7O2/c1-41-30-27(32)10-21(13-35-30)16-38-24-11-25(38)19-37(18-24)28-4-3-22(14-34-28)26-9-20(5-8-31(40)6-2-7-31)17-39-29(26)23(12-33)15-36-39/h3-4,9-10,13-15,17,24-25,40H,2,6-7,11,16,18-19H2,1H3
• InChIKey: FQDVTAVKOCFSJS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296357) is 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ncc(CN2C3CC2CN(c2ccc(-c4cc(C#CC5(O)CCC5)cn5ncc(C#N)c45)cn2)C3)cc1F.

What is the InChIKey of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is FQDVTAVKOCFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-41-30-27(32)10-21(13-35-30)16-38-24-11-25(38)19-37(18-24)28-4-3-22(14-34-28)26-9-20(5-8-31(40)6-2-7-31)17-39-29(26)23(12-33)15-36-39/h3-4,9-10,13-15,17,24-25,40H,2,6-7,11,16,18-19H2,1H3.

What are the key properties of 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 549.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(1-hydroxycyclobutyl)ethynyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).