4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C28H31FN8O2 — CID 155301149

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

4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155301149) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155301149
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1ncc(CN2C3CC2CN(c2ccn(-c4cc(OCC(C)C)cn5ncc(C#N)c45)n2)C3)cc1F
• InChI: InChI=1S/C28H31FN8O2/c1-4-38-28-24(29)7-19(11-31-28)13-35-21-8-22(35)15-34(14-21)26-5-6-36(33-26)25-9-23(39-17-18(2)3)16-37-27(25)20(10-30)12-32-37/h5-7,9,11-12,16,18,21-22H,4,8,13-15,17H2,1-3H3
• InChIKey: ISHCZMIOHPGWLY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 96.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155301149) is 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1ncc(CN2C3CC2CN(c2ccn(-c4cc(OCC(C)C)cn5ncc(C#N)c45)n2)C3)cc1F.

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

The InChIKey is ISHCZMIOHPGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-4-38-28-24(29)7-19(11-31-28)13-35-21-8-22(35)15-34(14-21)26-5-6-36(33-26)25-9-23(39-17-18(2)3)16-37-27(25)20(10-30)12-32-37/h5-7,9,11-12,16,18,21-22H,4,8,13-15,17H2,1-3H3.

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

4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 530.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[(6-ethoxy-5-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazol-1-yl]-6-(2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155301149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).