N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

C17H14Cl2F2N4O2 — CID 66557905

IUPACN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C17H14Cl2F2N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-12(10)20)24-15(26)14-11(19)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1
InChIKeyAVJOFNVVARWCHZ-SUMWQHHRSA-N
MW415.23 g/mol
LogP3.68
Rot. Bonds3

About N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 66557905) has the molecular formula C17H14Cl2F2N4O2 and a molecular weight of 415.23 g/mol. Its IUPAC name is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID66557905
Molecular FormulaC17H14Cl2F2N4O2
Molecular Weight415.23 g/mol
Exact Mass414.05
IUPAC NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C17H14Cl2F2N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-12(10)20)24-15(26)14-11(19)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1
InChIKeyAVJOFNVVARWCHZ-SUMWQHHRSA-N
XLogP3.68
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CID 53241828
N-{3-[(4r,5r)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558601
Oxazine 89
CID 71305058
Example 1 (WO2011029803)
CID 50938551
N-{3-[(4s,5r)-2-Amino-5-Fluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66559017
N-{3-[(4s)-2-Amino-4-(Difluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112763
example 92 (WO2012095521)
CID 50913216
N-{3-[(3r)-5-Amino-3-Methyl-3,6-Dihydro-2h-1,4-Oxazin-3-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 50991585
N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 53241445
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
N-{3-[(4r,5s)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558858
N-{3-[(4s)-2-Amino-5,5-Difluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112644

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (CID 66557905) is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F.
What is the InChIKey of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is AVJOFNVVARWCHZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-12(10)20)24-15(26)14-11(19)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1.
What are the key properties of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 415.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 66557905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).