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

C20H16ClF4N5O2 — CID 86699708

IUPACN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H16ClF4N5O2/c1-18(9-32-19(2,17(27)30-18)20(23,24)25)12-6-11(3-4-14(12)22)29-16(31)15-13(21)5-10(7-26)8-28-15/h3-6,8H,9H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1
InChIKeyHYRSOCCYHCESGJ-RBUKOAKNSA-N
MW469.83 g/mol
LogP3.92
Rot. Bonds3

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

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (PubChem CID 86699708) has the molecular formula C20H16ClF4N5O2 and a molecular weight of 469.83 g/mol. Its IUPAC name is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
PubChem CID86699708
Molecular FormulaC20H16ClF4N5O2
Molecular Weight469.83 g/mol
Exact Mass469.09
IUPAC NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C20H16ClF4N5O2/c1-18(9-32-19(2,17(27)30-18)20(23,24)25)12-6-11(3-4-14(12)22)29-16(31)15-13(21)5-10(7-26)8-28-15/h3-6,8H,9H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1
InChIKeyHYRSOCCYHCESGJ-RBUKOAKNSA-N
XLogP3.92
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (CID 86699708) is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The InChIKey is HYRSOCCYHCESGJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H16ClF4N5O2/c1-18(9-32-19(2,17(27)30-18)20(23,24)25)12-6-11(3-4-14(12)22)29-16(31)15-13(21)5-10(7-26)8-28-15/h3-6,8H,9H2,1-2H3,(H2,27,30)(H,29,31)/t18-,19+/m0/s1.
What are the key properties of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide has a molecular weight of 469.83 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 86699708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).