2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C28H26FN9O4 — CID 137256212

IUPAC2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILES[H]/N=C/C=C1\NC=C(c2cn(C)cn2)C=C1OC1=CC=C(NC(=O)c2nn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)NC1
InChIInChI=1S/C28H26FN9O4/c1-3-37-28(41)38(19-6-4-18(29)5-7-19)27(40)25(35-37)26(39)34-24-9-8-20(14-32-24)42-23-12-17(13-31-21(23)10-11-30)22-15-36(2)16-33-22/h4-13,15-16,30-32H,3,14H2,1-2H3,(H,34,39)/b21-10-,30-11+
InChIKeyFYQMMTGXRGWRNL-YCKRQRCZSA-N
MW571.57 g/mol
LogP1.42
Rot. Bonds8

About 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 137256212) has the molecular formula C28H26FN9O4 and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID137256212
Molecular FormulaC28H26FN9O4
Molecular Weight571.57 g/mol
Exact Mass571.21
IUPAC Name2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILES[H]/N=C/C=C1\NC=C(c2cn(C)cn2)C=C1OC1=CC=C(NC(=O)c2nn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)NC1
InChIInChI=1S/C28H26FN9O4/c1-3-37-28(41)38(19-6-4-18(29)5-7-19)27(40)25(35-37)26(39)34-24-9-8-20(14-32-24)42-23-12-17(13-31-21(23)10-11-30)22-15-36(2)16-33-22/h4-13,15-16,30-32H,3,14H2,1-2H3,(H,34,39)/b21-10-,30-11+
InChIKeyFYQMMTGXRGWRNL-YCKRQRCZSA-N
XLogP1.42
TPSA160.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-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-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 137256212) is 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is [H]/N=C/C=C1\NC=C(c2cn(C)cn2)C=C1OC1=CC=C(NC(=O)c2nn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)NC1.
What is the InChIKey of 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is FYQMMTGXRGWRNL-YCKRQRCZSA-N. The full InChI is InChI=1S/C28H26FN9O4/c1-3-37-28(41)38(19-6-4-18(29)5-7-19)27(40)25(35-37)26(39)34-24-9-8-20(14-32-24)42-23-12-17(13-31-21(23)10-11-30)22-15-36(2)16-33-22/h4-13,15-16,30-32H,3,14H2,1-2H3,(H,34,39)/b21-10-,30-11+.
What are the key properties of 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 571.57 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-fluorophenyl)-N-[3-[[(2Z)-2-(2-iminoethylidene)-5-(1-methylimidazol-4-yl)-1H-pyridin-3-yl]oxy]-1,2-dihydropyridin-6-yl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 137256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).