2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine

C20H20F4N4O3 — CID 144864590

IUPAC2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine
SMILESCOC1=C(c2cc(C3(Nc4c(F)cccc4F)CO3)nn2C)C=NC(C)(OC(F)F)C1
InChIInChI=1S/C20H20F4N4O3/c1-19(31-18(23)24)8-15(29-3)11(9-25-19)14-7-16(27-28(14)2)20(10-30-20)26-17-12(21)5-4-6-13(17)22/h4-7,9,18,26H,8,10H2,1-3H3
InChIKeyNUWDSBHUAXLFCA-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.78
Rot. Bonds7

About 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine

2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine (PubChem CID 144864590) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine.

Molecular Properties

Compound Name2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine
PubChem CID144864590
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine
SMILESCOC1=C(c2cc(C3(Nc4c(F)cccc4F)CO3)nn2C)C=NC(C)(OC(F)F)C1
InChIInChI=1S/C20H20F4N4O3/c1-19(31-18(23)24)8-15(29-3)11(9-25-19)14-7-16(27-28(14)2)20(10-30-20)26-17-12(21)5-4-6-13(17)22/h4-7,9,18,26H,8,10H2,1-3H3
InChIKeyNUWDSBHUAXLFCA-UHFFFAOYSA-N
XLogP3.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine?
The IUPAC name of 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine (CID 144864590) is 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine.
What is the SMILES notation for 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine?
The canonical SMILES for 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine is COC1=C(c2cc(C3(Nc4c(F)cccc4F)CO3)nn2C)C=NC(C)(OC(F)F)C1.
What is the InChIKey of 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine?
The InChIKey is NUWDSBHUAXLFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-19(31-18(23)24)8-15(29-3)11(9-25-19)14-7-16(27-28(14)2)20(10-30-20)26-17-12(21)5-4-6-13(17)22/h4-7,9,18,26H,8,10H2,1-3H3.
What are the key properties of 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine?
2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine has a molecular weight of 440.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(difluoromethoxy)-4-methoxy-2-methyl-3H-pyridin-5-yl]-1-methylpyrazol-3-yl]-N-(2,6-difluorophenyl)oxiran-2-amine is sourced from PubChem (CID 144864590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).