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

C27H18ClFN6O4 — CID 134146499

IUPAC2-(4-chlorophenyl)-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(Cl)cc2)c1=O
InChIInChI=1S/C27H18ClFN6O4/c1-34-26(37)24(33-35(27(34)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(21(29)13-18)39-22-10-12-31-15-20(22)16-3-2-11-30-14-16/h2-15H,1H3,(H,32,36)
InChIKeyYXCDRTLVSBQHJA-UHFFFAOYSA-N
MW544.93 g/mol
LogP4.23
Rot. Bonds6

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

2-(4-chlorophenyl)-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 134146499) has the molecular formula C27H18ClFN6O4 and a molecular weight of 544.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID134146499
Molecular FormulaC27H18ClFN6O4
Molecular Weight544.93 g/mol
Exact Mass544.11
IUPAC Name2-(4-chlorophenyl)-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(Cl)cc2)c1=O
InChIInChI=1S/C27H18ClFN6O4/c1-34-26(37)24(33-35(27(34)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(21(29)13-18)39-22-10-12-31-15-20(22)16-3-2-11-30-14-16/h2-15H,1H3,(H,32,36)
InChIKeyYXCDRTLVSBQHJA-UHFFFAOYSA-N
XLogP4.23
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-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-(4-chlorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 134146499) is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-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 YXCDRTLVSBQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O4/c1-34-26(37)24(33-35(27(34)38)19-7-4-17(28)5-8-19)25(36)32-18-6-9-23(21(29)13-18)39-22-10-12-31-15-20(22)16-3-2-11-30-14-16/h2-15H,1H3,(H,32,36).
What are the key properties of 2-(4-chlorophenyl)-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(4-chlorophenyl)-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 544.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-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 134146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).