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

C20H18F3N5O2 — CID 50912935

IUPACN-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)OCC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N
InChIInChI=1S/C20H18F3N5O2/c1-19(2)18(25)28-20(10-30-19,17(22)23)13-7-12(4-5-14(13)21)27-16(29)15-6-3-11(8-24)9-26-15/h3-7,9,17H,10H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyLGSRJXIWGAGWHY-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.97
Rot. Bonds4

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

N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 50912935) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID50912935
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC NameN-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)OCC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N
InChIInChI=1S/C20H18F3N5O2/c1-19(2)18(25)28-20(10-30-19,17(22)23)13-7-12(4-5-14(13)21)27-16(29)15-6-3-11(8-24)9-26-15/h3-7,9,17H,10H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyLGSRJXIWGAGWHY-UHFFFAOYSA-N
XLogP2.97
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 50912935) is N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is CC1(C)OCC(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)N=C1N.
What is the InChIKey of N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is LGSRJXIWGAGWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-19(2)18(25)28-20(10-30-19,17(22)23)13-7-12(4-5-14(13)21)27-16(29)15-6-3-11(8-24)9-26-15/h3-7,9,17H,10H2,1-2H3,(H2,25,28)(H,27,29).
What are the key properties of N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 50912935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).