5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one

C22H22F3N7O2 — CID 146651179

About 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one

5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one (PubChem CID 146651179) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one
• PubChem CID: 146651179
• Molecular Formula: C22H22F3N7O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.18
• IUPAC Name: 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one
• SMILES: COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cc(C)c(=O)n(C(F)F)c5)C4)nc3c2cc1F
• InChI: InChI=1S/C22H22F3N7O2/c1-11-6-13(10-31(20(11)33)21(24)25)30-5-3-4-12(9-30)18-28-19-14-7-15(23)17(34-2)8-16(14)27-22(26)32(19)29-18/h6-8,10,12,21H,3-5,9H2,1-2H3,(H2,26,27)/t12-/m1/s1
• InChIKey: HEUNQDDHZNHOHE-GFCCVEGCSA-N
• XLogP: 3.26
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one?

The IUPAC name of 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one (CID 146651179) is 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one.

What is the SMILES notation for 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one?

The canonical SMILES for 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cc(C)c(=O)n(C(F)F)c5)C4)nc3c2cc1F.

What is the InChIKey of 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one?

The InChIKey is HEUNQDDHZNHOHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-11-6-13(10-31(20(11)33)21(24)25)30-5-3-4-12(9-30)18-28-19-14-7-15(23)17(34-2)8-16(14)27-22(26)32(19)29-18/h6-8,10,12,21H,3-5,9H2,1-2H3,(H2,26,27)/t12-/m1/s1.

What are the key properties of 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one?

5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one has a molecular weight of 473.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1-(difluoromethyl)-3-methylpyridin-2-one is sourced from PubChem (CID 146651179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).