3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C20H18F4N6O2 — CID 70374391

IUPAC3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H18F4N6O2/c1-18(9-32-19(2,17(27)30-18)20(22,23)24)12-6-11(3-4-13(12)21)29-16(31)15-14(26)5-10(7-25)8-28-15/h3-6,8H,9,26H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1
InChIKeyXGBNYYCTJVZIKG-RBUKOAKNSA-N
MW450.40 g/mol
LogP2.85
Rot. Bonds3

About 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 70374391) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID70374391
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H18F4N6O2/c1-18(9-32-19(2,17(27)30-18)20(22,23)24)12-6-11(3-4-13(12)21)29-16(31)15-14(26)5-10(7-25)8-28-15/h3-6,8H,9,26H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1
InChIKeyXGBNYYCTJVZIKG-RBUKOAKNSA-N
XLogP2.85
TPSA139.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 70374391) is 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is XGBNYYCTJVZIKG-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-18(9-32-19(2,17(27)30-18)20(22,23)24)12-6-11(3-4-13(12)21)29-16(31)15-14(26)5-10(7-25)8-28-15/h3-6,8H,9,26H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1.
What are the key properties of 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 450.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 70374391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).