4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H27ClFN7O — CID 166928178

About 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 166928178) has the molecular formula C28H27ClFN7O and a molecular weight of 532.02 g/mol. Its IUPAC name is 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 166928178
• Molecular Formula: C28H27ClFN7O
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.19
• IUPAC Name: 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCCF)cn5ncc(C#N)c45)cn2)C3)cc1Cl
• InChI: InChI=1S/C28H27ClFN7O/c1-38-26-4-2-18(8-25(26)29)14-36-22-10-23(36)17-35(16-22)27-5-3-19(12-33-27)24-9-21(32-7-6-30)15-37-28(24)20(11-31)13-34-37/h2-5,8-9,12-13,15,22-23,32H,6-7,10,14,16-17H2,1H3
• InChIKey: BHUBHLJMMIRYHQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 81.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 166928178) is 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(NCCF)cn5ncc(C#N)c45)cn2)C3)cc1Cl.

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

The InChIKey is BHUBHLJMMIRYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O/c1-38-26-4-2-18(8-25(26)29)14-36-22-10-23(36)17-35(16-22)27-5-3-19(12-33-27)24-9-21(32-7-6-30)15-37-28(24)20(11-31)13-34-37/h2-5,8-9,12-13,15,22-23,32H,6-7,10,14,16-17H2,1H3.

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

4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 532.02 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(3-chloro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-fluoroethylamino)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 166928178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).