N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide

C22H19F3N4O2 — CID 67236053

IUPACN-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)OC(N)=NCC1(F)F
InChIInChI=1S/C22H19F3N4O2/c1-21(22(24,25)12-28-20(26)31-21)16-10-15(7-8-17(16)23)29-19(30)18-9-6-14(11-27-18)5-4-13-2-3-13/h6-11,13H,2-3,12H2,1H3,(H2,26,28)(H,29,30)/t21-/m1/s1
InChIKeyARBYBHZZIBCOPA-OAQYLSRUSA-N
MW428.41 g/mol
LogP3.43
Rot. Bonds3

About N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide

N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide (PubChem CID 67236053) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide
PubChem CID67236053
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC NameN-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)OC(N)=NCC1(F)F
InChIInChI=1S/C22H19F3N4O2/c1-21(22(24,25)12-28-20(26)31-21)16-10-15(7-8-17(16)23)29-19(30)18-9-6-14(11-27-18)5-4-13-2-3-13/h6-11,13H,2-3,12H2,1H3,(H2,26,28)(H,29,30)/t21-/m1/s1
InChIKeyARBYBHZZIBCOPA-OAQYLSRUSA-N
XLogP3.43
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide with MolForge

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Related Compounds

[(6R)-6-[5-[(5-chloropyrazine-2-carbonyl)amino]-2-fluorophenyl]-5,5-difluoro-6-methyl-4H-1,3-oxazin-2-yl]carbamic acid
CID 89266667
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6-oxo-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67235585
N-[3-[(4S,5R,6R)-2-amino-5-fluoro-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 90303123
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-[3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 71112644
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
N-[3-[(4S,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 66559097
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
5-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 62952492

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide (CID 67236053) is N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)OC(N)=NCC1(F)F.
What is the InChIKey of N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide?
The InChIKey is ARBYBHZZIBCOPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-21(22(24,25)12-28-20(26)31-21)16-10-15(7-8-17(16)23)29-19(30)18-9-6-14(11-27-18)5-4-13-2-3-13/h6-11,13H,2-3,12H2,1H3,(H2,26,28)(H,29,30)/t21-/m1/s1.
What are the key properties of N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide?
N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-2-amino-5,5-difluoro-6-methyl-4H-1,3-oxazin-6-yl]-4-fluorophenyl]-5-(2-cyclopropylethynyl)pyridine-2-carboxamide is sourced from PubChem (CID 67236053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).