4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H26F2N6O3 — CID 146667234

About 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146667234) has the molecular formula C31H26F2N6O3 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 146667234
• Molecular Formula: C31H26F2N6O3
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#Cc1c(F)cc(C(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F
• InChI: InChI=1S/C31H26F2N6O3/c1-4-24-26(32)7-19(8-27(24)33)30(40)39-21-9-22(39)15-37(14-21)28-6-5-18(12-35-28)25-10-23(42-17-31(2,3)41)16-38-29(25)20(11-34)13-36-38/h1,5-8,10,12-13,16,21-22,41H,9,14-15,17H2,2-3H3
• InChIKey: WJFARLLBPQSJAE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146667234) is 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#Cc1c(F)cc(C(=O)N2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cc1F.

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

The InChIKey is WJFARLLBPQSJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3/c1-4-24-26(32)7-19(8-27(24)33)30(40)39-21-9-22(39)15-37(14-21)28-6-5-18(12-35-28)25-10-23(42-17-31(2,3)41)16-38-29(25)20(11-34)13-36-38/h1,5-8,10,12-13,16,21-22,41H,9,14-15,17H2,2-3H3.

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

4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 568.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-(4-ethynyl-3,5-difluorobenzoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146667234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).