5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

C29H33FN6O2 — CID 166625947

About 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 166625947) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
• PubChem CID: 166625947
• Molecular Formula: C29H33FN6O2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.26
• IUPAC Name: 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
• SMILES: CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
• InChI: InChI=1S/C29H33FN6O2/c1-29(37,20-7-9-35(2)10-8-20)27-6-3-18-15-32-28(13-24(18)33-27)34-25-12-26(19(14-31)11-23(25)30)36-16-21-4-5-22(17-36)38-21/h3,6,11-13,15,20-22,37H,4-5,7-10,16-17H2,1-2H3,(H,32,34)/t21?,22?,29-/m1/s1
• InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
• XLogP: 4.30
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?

The IUPAC name of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 166625947) is 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.

What is the SMILES notation for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?

The canonical SMILES for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1.

What is the InChIKey of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?

The InChIKey is PHVGAEJTLZFYTO-UQIPPQJZSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-29(37,20-7-9-35(2)10-8-20)27-6-3-18-15-32-28(13-24(18)33-27)34-25-12-26(19(14-31)11-23(25)30)36-16-21-4-5-22(17-36)38-21/h3,6,11-13,15,20-22,37H,4-5,7-10,16-17H2,1-2H3,(H,32,34)/t21?,22?,29-/m1/s1.

What are the key properties of 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?

5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 516.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 166625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).