2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone

C24H22F5N3O3 — CID 157250697

IUPAC2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C24H22F5N3O3/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32)/t20-,24+/m0/s1
InChIKeyGVUFCZLHGOPNRZ-GBXCKJPGSA-N
MW495.45 g/mol
LogP4.11
Rot. Bonds8

About 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone

2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone (PubChem CID 157250697) has the molecular formula C24H22F5N3O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
PubChem CID157250697
Molecular FormulaC24H22F5N3O3
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1
InChIInChI=1S/C24H22F5N3O3/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32)/t20-,24+/m0/s1
InChIKeyGVUFCZLHGOPNRZ-GBXCKJPGSA-N
XLogP4.11
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone with MolForge

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Related Compounds

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 123477293
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 90372756
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 159778258
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone
CID 161449620
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 159273279
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
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone
CID 158829065
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 146911257
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
CID 146962121

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone (CID 157250697) is 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone is CC#CCOc1ccc(C(=O)Cc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(C)(F)F)OC(N)=N3)c2)nc1.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The InChIKey is GVUFCZLHGOPNRZ-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H22F5N3O3/c1-3-4-7-34-15-5-6-18(31-12-15)19(33)10-14-8-16(21(27)17(26)9-14)24(13-25)11-20(23(2,28)29)35-22(30)32-24/h5-6,8-9,12,20H,7,10-11,13H2,1-2H3,(H2,30,32)/t20-,24+/m0/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone has a molecular weight of 495.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 157250697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).