N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C21H18F6N4O3 — CID 144942829

IUPACN-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC=C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1OCC(F)(F)F
InChIInChI=1S/C21H18F6N4O3/c1-2-20(17(33-10-21(25,26)27)16(8-22)34-19(28)31-20)13-7-12(4-5-14(13)24)30-18(32)15-6-3-11(23)9-29-15/h2-7,9,16-17H,1,8,10H2,(H2,28,31)(H,30,32)/t16-,17+,20-/m1/s1
InChIKeyXKUMHVGUCDZSHH-FUHIMQAGSA-N
MW488.39 g/mol
LogP3.62
Rot. Bonds7

About N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 144942829) has the molecular formula C21H18F6N4O3 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID144942829
Molecular FormulaC21H18F6N4O3
Molecular Weight488.39 g/mol
Exact Mass488.13
IUPAC NameN-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC=C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1OCC(F)(F)F
InChIInChI=1S/C21H18F6N4O3/c1-2-20(17(33-10-21(25,26)27)16(8-22)34-19(28)31-20)13-7-12(4-5-14(13)24)30-18(32)15-6-3-11(23)9-29-15/h2-7,9,16-17H,1,8,10H2,(H2,28,31)(H,30,32)/t16-,17+,20-/m1/s1
InChIKeyXKUMHVGUCDZSHH-FUHIMQAGSA-N
XLogP3.62
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-amino-4,6-bis(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 169493682
N-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 126693399
N-[3-[(4S,6S)-2-amino-4-(difluoromethyl)-6-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399717
N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 147728536
N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 78094673
N-[3-[(1R,5R,6R)-3-amino-5-ethynyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399637
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126755089
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoro-2-methoxyethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118440845
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 71668198
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 123737721

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 144942829) is N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is C=C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1OCC(F)(F)F.
What is the InChIKey of N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is XKUMHVGUCDZSHH-FUHIMQAGSA-N. The full InChI is InChI=1S/C21H18F6N4O3/c1-2-20(17(33-10-21(25,26)27)16(8-22)34-19(28)31-20)13-7-12(4-5-14(13)24)30-18(32)15-6-3-11(23)9-29-15/h2-7,9,16-17H,1,8,10H2,(H2,28,31)(H,30,32)/t16-,17+,20-/m1/s1.
What are the key properties of N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5R,6S)-2-amino-4-ethenyl-6-(fluoromethyl)-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 144942829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).