2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C27H17ClF2N6O4 — CID 134140111

IUPAC2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1c(=O)c(C(=O)Nc2ccc(Oc3ccncc3-c3cccnc3)c(F)c2)nn(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C27H17ClF2N6O4/c1-35-26(38)24(34-36(27(35)39)17-5-6-20(29)19(28)12-17)25(37)33-16-4-7-23(21(30)11-16)40-22-8-10-32-14-18(22)15-3-2-9-31-13-15/h2-14H,1H3,(H,33,37)
InChIKeyAFFBFKGHDPBARP-UHFFFAOYSA-N
MW562.92 g/mol
LogP4.36
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 134140111) has the molecular formula C27H17ClF2N6O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID134140111
Molecular FormulaC27H17ClF2N6O4
Molecular Weight562.92 g/mol
Exact Mass562.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1c(=O)c(C(=O)Nc2ccc(Oc3ccncc3-c3cccnc3)c(F)c2)nn(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C27H17ClF2N6O4/c1-35-26(38)24(34-36(27(35)39)17-5-6-20(29)19(28)12-17)25(37)33-16-4-7-23(21(30)11-16)40-22-8-10-32-14-18(22)15-3-2-9-31-13-15/h2-14H,1H3,(H,33,37)
InChIKeyAFFBFKGHDPBARP-UHFFFAOYSA-N
XLogP4.36
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 134140111) is 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccncc3-c3cccnc3)c(F)c2)nn(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is AFFBFKGHDPBARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF2N6O4/c1-35-26(38)24(34-36(27(35)39)17-5-6-20(29)19(28)12-17)25(37)33-16-4-7-23(21(30)11-16)40-22-8-10-32-14-18(22)15-3-2-9-31-13-15/h2-14H,1H3,(H,33,37).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 562.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 134140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).