2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid

C25H18Cl2FN5O5 — CID 168966450

IUPAC2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid
SMILESCc1cc(-c2ccnc(F)c2)nc2ccc(Oc3c(Cl)cc(N4N=C(C(=O)O)C(O)NC4O)cc3Cl)cc12
InChIInChI=1S/C25H18Cl2FN5O5/c1-11-6-19(12-4-5-29-20(28)7-12)30-18-3-2-14(10-15(11)18)38-22-16(26)8-13(9-17(22)27)33-25(37)31-23(34)21(32-33)24(35)36/h2-10,23,25,31,34,37H,1H3,(H,35,36)
InChIKeyUHVBXNQDRPMDOT-UHFFFAOYSA-N
MW558.35 g/mol
LogP4.29
Rot. Bonds5

About 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid

2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid (PubChem CID 168966450) has the molecular formula C25H18Cl2FN5O5 and a molecular weight of 558.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid
PubChem CID168966450
Molecular FormulaC25H18Cl2FN5O5
Molecular Weight558.35 g/mol
Exact Mass557.07
IUPAC Name2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid
SMILESCc1cc(-c2ccnc(F)c2)nc2ccc(Oc3c(Cl)cc(N4N=C(C(=O)O)C(O)NC4O)cc3Cl)cc12
InChIInChI=1S/C25H18Cl2FN5O5/c1-11-6-19(12-4-5-29-20(28)7-12)30-18-3-2-14(10-15(11)18)38-22-16(26)8-13(9-17(22)27)33-25(37)31-23(34)21(32-33)24(35)36/h2-10,23,25,31,34,37H,1H3,(H,35,36)
InChIKeyUHVBXNQDRPMDOT-UHFFFAOYSA-N
XLogP4.29
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.35
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid (CID 168966450) is 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid is Cc1cc(-c2ccnc(F)c2)nc2ccc(Oc3c(Cl)cc(N4N=C(C(=O)O)C(O)NC4O)cc3Cl)cc12.
What is the InChIKey of 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid?
The InChIKey is UHVBXNQDRPMDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O5/c1-11-6-19(12-4-5-29-20(28)7-12)30-18-3-2-14(10-15(11)18)38-22-16(26)8-13(9-17(22)27)33-25(37)31-23(34)21(32-33)24(35)36/h2-10,23,25,31,34,37H,1H3,(H,35,36).
What are the key properties of 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid?
2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid has a molecular weight of 558.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-3,5-dihydroxy-4,5-dihydro-3H-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 168966450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).