N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide

C18H16ClF3N4O3 — CID 66665225

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C18H16ClF3N4O3/c1-28-10-5-12(19)15(24-6-10)16(27)25-9-2-3-13(20)11(4-9)18(17(21)22)8-29-7-14(23)26-18/h2-6,17H,7-8H2,1H3,(H2,23,26)(H,25,27)/t18-/m0/s1
InChIKeyRPHZZKXVDZPWGK-SFHVURJKSA-N
MW428.80 g/mol
LogP2.98
Rot. Bonds5

About N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide (PubChem CID 66665225) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
PubChem CID66665225
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C18H16ClF3N4O3/c1-28-10-5-12(19)15(24-6-10)16(27)25-9-2-3-13(20)11(4-9)18(17(21)22)8-29-7-14(23)26-18/h2-6,17H,7-8H2,1H3,(H2,23,26)(H,25,27)/t18-/m0/s1
InChIKeyRPHZZKXVDZPWGK-SFHVURJKSA-N
XLogP2.98
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 137348437
example 92 (WO2012095521)
CID 50913216
5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N-methylpyridine-2-carboxamide
CID 60196737
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 50904994
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 50914398
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 50991508
CID 53240812
CID 53240812

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide (CID 66665225) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
The InChIKey is RPHZZKXVDZPWGK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c1-28-10-5-12(19)15(24-6-10)16(27)25-9-2-3-13(20)11(4-9)18(17(21)22)8-29-7-14(23)26-18/h2-6,17H,7-8H2,1H3,(H2,23,26)(H,25,27)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide has a molecular weight of 428.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 66665225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).