6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H28F2N8 — CID 167600131

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167600131) has the molecular formula C31H28F2N8 and a molecular weight of 550.62 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167600131
• Molecular Formula: C31H28F2N8
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.24
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
• InChI: InChI=1S/C31H28F2N8/c1-2-20-3-5-21(6-4-20)15-39-26-10-27(39)19-38(18-26)29-8-7-22(12-35-29)28-9-23(25-14-37-41(17-25)31(32)33)16-40-30(28)24(11-34)13-36-40/h3-9,12-14,16-17,26-27,31H,2,10,15,18-19H2,1H3
• InChIKey: VPEWYEMNKKPSDE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167600131) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CCc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1.

What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is VPEWYEMNKKPSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8/c1-2-20-3-5-21(6-4-20)15-39-26-10-27(39)19-38(18-26)29-8-7-22(12-35-29)28-9-23(25-14-37-41(17-25)31(32)33)16-40-30(28)24(11-34)13-36-40/h3-9,12-14,16-17,26-27,31H,2,10,15,18-19H2,1H3.

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 550.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-ethylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167600131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).