2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C25H13Cl2FN6O3 — CID 176652900

IUPAC2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-c2cc(F)ccn2)nc2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H13Cl2FN6O3/c1-12-6-21(20-7-13(28)4-5-30-20)31-19-3-2-15(10-16(12)19)37-23-17(26)8-14(9-18(23)27)34-25(36)32-24(35)22(11-29)33-34/h2-10H,1H3,(H,32,35,36)
InChIKeyIWHUTZHKZIESAR-UHFFFAOYSA-N
MW535.32 g/mol
LogP4.95
Rot. Bonds4

About 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 176652900) has the molecular formula C25H13Cl2FN6O3 and a molecular weight of 535.32 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID176652900
Molecular FormulaC25H13Cl2FN6O3
Molecular Weight535.32 g/mol
Exact Mass534.04
IUPAC Name2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCc1cc(-c2cc(F)ccn2)nc2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H13Cl2FN6O3/c1-12-6-21(20-7-13(28)4-5-30-20)31-19-3-2-15(10-16(12)19)37-23-17(26)8-14(9-18(23)27)34-25(36)32-24(35)22(11-29)33-34/h2-10H,1H3,(H,32,35,36)
InChIKeyIWHUTZHKZIESAR-UHFFFAOYSA-N
XLogP4.95
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 176652900) is 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-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)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is Cc1cc(-c2cc(F)ccn2)nc2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is IWHUTZHKZIESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2FN6O3/c1-12-6-21(20-7-13(28)4-5-30-20)31-19-3-2-15(10-16(12)19)37-23-17(26)8-14(9-18(23)27)34-25(36)32-24(35)22(11-29)33-34/h2-10H,1H3,(H,32,35,36).
What are the key properties of 2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[2-(4-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 535.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 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)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 176652900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).