2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C25H12Cl2F4N6O3 — CID 176652896

About 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 176652896) has the molecular formula C25H12Cl2F4N6O3 and a molecular weight of 591.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 176652896
• Molecular Formula: C25H12Cl2F4N6O3
• Molecular Weight: 591.31 g/mol
• Exact Mass: 590.03
• IUPAC Name: 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)C=CC(c3cc(F)ccn3)(C(F)(F)F)N4)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H12Cl2F4N6O3/c26-16-9-14(37-23(39)34-22(38)19(11-32)36-37)10-17(27)21(16)40-15-1-2-18-12(7-15)3-5-24(35-18,25(29,30)31)20-8-13(28)4-6-33-20/h1-10,35H,(H,34,38,39)
• InChIKey: SYIDGQLWZBNMIK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.31
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 176652896) is 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)C=CC(c3cc(F)ccn3)(C(F)(F)F)N4)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is SYIDGQLWZBNMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2F4N6O3/c26-16-9-14(37-23(39)34-22(38)19(11-32)36-37)10-17(27)21(16)40-15-1-2-18-12(7-15)3-5-24(35-18,25(29,30)31)20-8-13(28)4-6-33-20/h1-10,35H,(H,34,38,39).

What are the key properties of 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 591.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[2-(4-fluoro-2-pyridinyl)-2-(trifluoromethyl)-1H-quinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 176652896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).