3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide

C26H24FN5O4 — CID 135872085

IUPAC3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)ccc1OCc1ccccc1F
InChIInChI=1S/C26H24FN5O4/c1-35-23-13-18(8-10-22(23)36-16-19-6-2-3-7-20(19)27)25-30-26(34)21(31-32-25)9-11-24(33)29-15-17-5-4-12-28-14-17/h2-8,10,12-14H,9,11,15-16H2,1H3,(H,29,33)(H,30,32,34)
InChIKeyVEQQROVKXKAXSX-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.20
Rot. Bonds10

About 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide

3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 135872085) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID135872085
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)ccc1OCc1ccccc1F
InChIInChI=1S/C26H24FN5O4/c1-35-23-13-18(8-10-22(23)36-16-19-6-2-3-7-20(19)27)25-30-26(34)21(31-32-25)9-11-24(33)29-15-17-5-4-12-28-14-17/h2-8,10,12-14H,9,11,15-16H2,1H3,(H,29,33)(H,30,32,34)
InChIKeyVEQQROVKXKAXSX-UHFFFAOYSA-N
XLogP3.20
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135859036
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 135868628
3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 135868790
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135868496
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872140
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135871833
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 135872085) is 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is COc1cc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)ccc1OCc1ccccc1F.
What is the InChIKey of 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is VEQQROVKXKAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-35-23-13-18(8-10-22(23)36-16-19-6-2-3-7-20(19)27)25-30-26(34)21(31-32-25)9-11-24(33)29-15-17-5-4-12-28-14-17/h2-8,10,12-14H,9,11,15-16H2,1H3,(H,29,33)(H,30,32,34).
What are the key properties of 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide?
3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 489.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 135872085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).