[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid

C20H19F3N4O4 — CID 71129234

IUPAC[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
SMILESCCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(NC(=O)O)=N3)c2)nc1
InChIInChI=1S/C20H19F3N4O4/c1-2-11-3-6-15(24-8-11)17(28)25-12-4-5-14(21)13(7-12)20(18(22)23)10-31-9-16(27-20)26-19(29)30/h3-8,18H,2,9-10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1
InChIKeyOFCJMWALWZEISH-FQEVSTJZSA-N
MW436.39 g/mol
LogP3.19
Rot. Bonds5

About [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid

[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid (PubChem CID 71129234) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
PubChem CID71129234
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
SMILESCCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(NC(=O)O)=N3)c2)nc1
InChIInChI=1S/C20H19F3N4O4/c1-2-11-3-6-15(24-8-11)17(28)25-12-4-5-14(21)13(7-12)20(18(22)23)10-31-9-16(27-20)26-19(29)30/h3-8,18H,2,9-10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1
InChIKeyOFCJMWALWZEISH-FQEVSTJZSA-N
XLogP3.19
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 66666245
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
CID 142717238
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-(methoxymethyl)pyridine-2-carboxamide
CID 70374609
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113
N-[3-[(5R)-3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 54579577
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 58118826
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 66666231

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The IUPAC name of [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid (CID 71129234) is [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid.
What is the SMILES notation for [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The canonical SMILES for [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid is CCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(NC(=O)O)=N3)c2)nc1.
What is the InChIKey of [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The InChIKey is OFCJMWALWZEISH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-2-11-3-6-15(24-8-11)17(28)25-12-4-5-14(21)13(7-12)20(18(22)23)10-31-9-16(27-20)26-19(29)30/h3-8,18H,2,9-10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-/m0/s1.
What are the key properties of [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
[(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid has a molecular weight of 436.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(difluoromethyl)-5-[5-[(5-ethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid is sourced from PubChem (CID 71129234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).