2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one

C21H18F3N5O3 — CID 122699777

IUPAC2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one
SMILESO=c1nc(N2CC=C(c3ccc(F)cc3)C(O)C2)cnn1Cc1ccc(OC(F)F)nc1
InChIInChI=1S/C21H18F3N5O3/c22-15-4-2-14(3-5-15)16-7-8-28(12-17(16)30)18-10-26-29(21(31)27-18)11-13-1-6-19(25-9-13)32-20(23)24/h1-7,9-10,17,20,30H,8,11-12H2
InChIKeyVCXMACRFIUUPMW-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.09
Rot. Bonds6

About 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one

2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one (PubChem CID 122699777) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one
PubChem CID122699777
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one
SMILESO=c1nc(N2CC=C(c3ccc(F)cc3)C(O)C2)cnn1Cc1ccc(OC(F)F)nc1
InChIInChI=1S/C21H18F3N5O3/c22-15-4-2-14(3-5-15)16-7-8-28(12-17(16)30)18-10-26-29(21(31)27-18)11-13-1-6-19(25-9-13)32-20(23)24/h1-7,9-10,17,20,30H,8,11-12H2
InChIKeyVCXMACRFIUUPMW-UHFFFAOYSA-N
XLogP2.09
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one?
The IUPAC name of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one (CID 122699777) is 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one is O=c1nc(N2CC=C(c3ccc(F)cc3)C(O)C2)cnn1Cc1ccc(OC(F)F)nc1.
What is the InChIKey of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one?
The InChIKey is VCXMACRFIUUPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-15-4-2-14(3-5-15)16-7-8-28(12-17(16)30)18-10-26-29(21(31)27-18)11-13-1-6-19(25-9-13)32-20(23)24/h1-7,9-10,17,20,30H,8,11-12H2.
What are the key properties of 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one?
2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one has a molecular weight of 445.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-5-[4-(4-fluorophenyl)-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]-1,2,4-triazin-3-one is sourced from PubChem (CID 122699777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).