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

C17H13Cl2F4N5O2 — CID 78321449

IUPACN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C17H13Cl2F4N5O2/c1-16(4-11(17(21,22)23)30-15(24)28-16)9-3-8(6-26-13(9)20)27-14(29)12-10(19)2-7(18)5-25-12/h2-3,5-6,11H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,16-/m0/s1
InChIKeyWTQJLKGKDKGXBB-ZBEGNZNMSA-N
MW466.22 g/mol
LogP4.06
Rot. Bonds3

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

N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 78321449) has the molecular formula C17H13Cl2F4N5O2 and a molecular weight of 466.22 g/mol. Its IUPAC name is N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID78321449
Molecular FormulaC17H13Cl2F4N5O2
Molecular Weight466.22 g/mol
Exact Mass465.04
IUPAC NameN-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C17H13Cl2F4N5O2/c1-16(4-11(17(21,22)23)30-15(24)28-16)9-3-8(6-26-13(9)20)27-14(29)12-10(19)2-7(18)5-25-12/h2-3,5-6,11H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,16-/m0/s1
InChIKeyWTQJLKGKDKGXBB-ZBEGNZNMSA-N
XLogP4.06
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

example 92 (WO2012095521)
CID 50913216
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53241150
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 50904994
CID 53230332
CID 53230332
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53241151
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53241709
CID 53241825
CID 53241825
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-3,5-dichloropyridine-2-carboxamide
CID 71273898
3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid [6-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-5-fluoro-pyridin-2-yl]-amide
CID 71529262
N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90656193
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 118399605
3,5-Dichloro-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
CID 66557905

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide (CID 78321449) is N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is WTQJLKGKDKGXBB-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H13Cl2F4N5O2/c1-16(4-11(17(21,22)23)30-15(24)28-16)9-3-8(6-26-13(9)20)27-14(29)12-10(19)2-7(18)5-25-12/h2-3,5-6,11H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,16-/m0/s1.
What are the key properties of N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide?
N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 466.22 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 78321449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).