1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one

C25H29F3N6O2 — CID 163820143

About 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one

1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one (PubChem CID 163820143) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one
• PubChem CID: 163820143
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one
• SMILES: CCC(=O)c1cccncc(-c2nn(CC(F)(F)F)c3cc(C(O)N4CCCCCC4)ncc23)[nH]c1
• InChI: InChI=1S/C25H29F3N6O2/c1-2-22(35)17-8-7-9-29-15-20(30-13-17)23-18-14-31-19(24(36)33-10-5-3-4-6-11-33)12-21(18)34(32-23)16-25(26,27)28/h7-9,12-15,24,30,36H,2-6,10-11,16H2,1H3/b8-7-,17-13+,20-15-,29-9-
• InChIKey: NUQUDVXGMYSPGH-RHDRNHPASA-N
• XLogP: 4.97
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one?

The IUPAC name of 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one (CID 163820143) is 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one.

What is the SMILES notation for 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one?

The canonical SMILES for 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one is CCC(=O)c1cccncc(-c2nn(CC(F)(F)F)c3cc(C(O)N4CCCCCC4)ncc23)[nH]c1.

What is the InChIKey of 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one?

The InChIKey is NUQUDVXGMYSPGH-RHDRNHPASA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-2-22(35)17-8-7-9-29-15-20(30-13-17)23-18-14-31-19(24(36)33-10-5-3-4-6-11-33)12-21(18)34(32-23)16-25(26,27)28/h7-9,12-15,24,30,36H,2-6,10-11,16H2,1H3/b8-7-,17-13+,20-15-,29-9-.

What are the key properties of 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one?

1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one has a molecular weight of 502.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one is sourced from PubChem (CID 163820143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).