[3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C23H22F4N6O2 — CID 162493826

About [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

[3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 162493826) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

• Compound Name: [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
• PubChem CID: 162493826
• Molecular Formula: C23H22F4N6O2
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.17
• IUPAC Name: [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
• SMILES: O=C(c1cc2c(cn1)c(-c1cncccc(F)c[nH]1)nn2CC(F)(F)F)N1C2CCC1CC(O)C2
• InChI: InChI=1S/C23H22F4N6O2/c24-13-2-1-5-28-11-19(29-9-13)21-17-10-30-18(8-20(17)32(31-21)12-23(25,26)27)22(35)33-14-3-4-15(33)7-16(34)6-14/h1-2,5,8-11,14-16,29,34H,3-4,6-7,12H2/b2-1-,13-9+,19-11-,28-5-
• InChIKey: NAMSFWSVPSIYRV-JYMGZZROSA-N
• XLogP: 3.78
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The IUPAC name of [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 162493826) is [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

What is the SMILES notation for [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The canonical SMILES for [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1cc2c(cn1)c(-c1cncccc(F)c[nH]1)nn2CC(F)(F)F)N1C2CCC1CC(O)C2.

What is the InChIKey of [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The InChIKey is NAMSFWSVPSIYRV-JYMGZZROSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c24-13-2-1-5-28-11-19(29-9-13)21-17-10-30-18(8-20(17)32(31-21)12-23(25,26)27)22(35)33-14-3-4-15(33)7-16(34)6-14/h1-2,5,8-11,14-16,29,34H,3-4,6-7,12H2/b2-1-,13-9+,19-11-,28-5-.

What are the key properties of [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

[3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 490.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 162493826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).