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

C30H30F2N6O3 — CID 134436445

About 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-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 134436445) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-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: 134436445
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)cc3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C30H30F2N6O3/c1-30(2,39)18-40-25-10-26(28-21(11-33)13-35-38(28)17-25)20-5-8-27(34-12-20)36-15-22-9-23(16-36)37(22)14-19-3-6-24(7-4-19)41-29(31)32/h3-8,10,12-13,17,22-23,29,39H,9,14-16,18H2,1-2H3
• InChIKey: HJNQCCZFIIUYIE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436445) is 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC(F)F)cc3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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 HJNQCCZFIIUYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-30(2,39)18-40-25-10-26(28-21(11-33)13-35-38(28)17-25)20-5-8-27(34-12-20)36-15-22-9-23(16-36)37(22)14-19-3-6-24(7-4-19)41-29(31)32/h3-8,10,12-13,17,22-23,29,39H,9,14-16,18H2,1-2H3.

What are the key properties of 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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-(difluoromethoxy)phenyl]methyl]-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 560.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[[4-(difluoromethoxy)phenyl]methyl]-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 134436445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).