N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide

C17H13ClF4N4O2 — CID 53241934

IUPACN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C17H13ClF4N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-11(10)19)25-14(27)13-12(20)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
InChIKeyMJNKAMVVSNDFFW-MRXNPFEDSA-N
MW416.76 g/mol
LogP3.46
Rot. Bonds3

About N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide (PubChem CID 53241934) has the molecular formula C17H13ClF4N4O2 and a molecular weight of 416.76 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
PubChem CID53241934
Molecular FormulaC17H13ClF4N4O2
Molecular Weight416.76 g/mol
Exact Mass416.07
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C17H13ClF4N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-11(10)19)25-14(27)13-12(20)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
InChIKeyMJNKAMVVSNDFFW-MRXNPFEDSA-N
XLogP3.46
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyrazine-2-carboxamide
CID 57480381
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 67234953
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 67232798
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
CID 71305034
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 67233228
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid
CID 54577143
N-[3-[(4R)-2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53240498
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 53241206
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide (CID 53241934) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide?
The InChIKey is MJNKAMVVSNDFFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13ClF4N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-11(10)19)25-14(27)13-12(20)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1.
What are the key properties of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide?
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide has a molecular weight of 416.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 53241934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).