3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile

C23H21F4N9O — CID 162617846

About 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile

3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 162617846) has the molecular formula C23H21F4N9O and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile
• PubChem CID: 162617846
• Molecular Formula: C23H21F4N9O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.18
• IUPAC Name: 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile
• SMILES: Cc1nc2c(c(Nc3ccc(C#N)cc3F)n1)CN(CC(=O)N1CCn3c(nnc3C(F)(F)F)C1)CC2
• InChI: InChI=1S/C23H21F4N9O/c1-13-29-17-4-5-34(10-15(17)21(30-13)31-18-3-2-14(9-28)8-16(18)24)12-20(37)35-6-7-36-19(11-35)32-33-22(36)23(25,26)27/h2-3,8H,4-7,10-12H2,1H3,(H,29,30,31)
• InChIKey: JHQOIMZUNZCECC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 115.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?

The IUPAC name of 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 162617846) is 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile is Cc1nc2c(c(Nc3ccc(C#N)cc3F)n1)CN(CC(=O)N1CCn3c(nnc3C(F)(F)F)C1)CC2.

What is the InChIKey of 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?

The InChIKey is JHQOIMZUNZCECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N9O/c1-13-29-17-4-5-34(10-15(17)21(30-13)31-18-3-2-14(9-28)8-16(18)24)12-20(37)35-6-7-36-19(11-35)32-33-22(36)23(25,26)27/h2-3,8H,4-7,10-12H2,1H3,(H,29,30,31).

What are the key properties of 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?

3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 515.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 162617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).