5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine

C20H19F5N6O3 — CID 159471396

IUPAC5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine
SMILESC/N=C1/N[C@](C)(c2nc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)F)O1.Cc1cc(C#N)cnc1C(=O)O
InChIInChI=1S/C12H13F5N4O.C8H6N2O2/c1-11(8-5(13)3-4-6(18)20-8)7(14)9(12(15,16)17)22-10(19-2)21-11;1-5-2-6(3-9)4-10-7(5)8(11)12/h3-4,7,9H,1-2H3,(H2,18,20)(H,19,21);2,4H,1H3,(H,11,12)/t7-,9-,11-;/m0./s1
InChIKeyLVVWHMFDLZNRGK-QULYGTATSA-N
MW486.40 g/mol
LogP2.85
Rot. Bonds2

About 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine

5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine (PubChem CID 159471396) has the molecular formula C20H19F5N6O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine
PubChem CID159471396
Molecular FormulaC20H19F5N6O3
Molecular Weight486.40 g/mol
Exact Mass486.14
IUPAC Name5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine
SMILESC/N=C1/N[C@](C)(c2nc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)F)O1.Cc1cc(C#N)cnc1C(=O)O
InChIInChI=1S/C12H13F5N4O.C8H6N2O2/c1-11(8-5(13)3-4-6(18)20-8)7(14)9(12(15,16)17)22-10(19-2)21-11;1-5-2-6(3-9)4-10-7(5)8(11)12/h3-4,7,9H,1-2H3,(H2,18,20)(H,19,21);2,4H,1H3,(H,11,12)/t7-,9-,11-;/m0./s1
InChIKeyLVVWHMFDLZNRGK-QULYGTATSA-N
XLogP2.85
TPSA146.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Cyano-3-methyl-pyridine-2-carboxylic acid [6-((3R,6R)-5-amino-3,6-dimethyl-6-trifluoromethyl-3,6-dihydro-2H-[1,4]oxazin-3-yl)-5-fluoro-pyridin-2-yl]-amide
CID 70356221
5-Cyano-3-methyl-pyridine-2-carboxylic acid {6-[(R)-2-amino-5,5-difluoro-4-(2-methoxy-ethyl)-5,6-dihydro-4H-[1,3]oxazin-4-yl]-5-fluoro-pyridin-2-yl}-amide
CID 71273947
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-cyanopyridine-2-carboxamide
CID 71529465
N-(6-((4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-5-fluoropyridin-2-yl)-5-cyanopicolinamide
CID 77461103
N-[6-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 70355171
N-[6-[(3S,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 70355933
N-[6-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 70356010
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]pyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 70356349
5-Cyano-3-methyl-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 71273895
N-(6-((4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-5-fluoropyridin-2-yl)-5-cyano-3-methylpicolinamide
CID 78321126
N-[6-[(4S)-2-amino-5,5-difluoro-4-(2-methoxyethyl)-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 71273877
4-Cyano-6-hydroxymethyl-pyridine-2-carboxylic acid (5-fluoro-pyridin-2-yl)-amide
CID 46899268

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine?
The IUPAC name of 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine (CID 159471396) is 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine?
The canonical SMILES for 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine is C/N=C1/N[C@](C)(c2nc(N)ccc2F)[C@@H](F)[C@@H](C(F)(F)F)O1.Cc1cc(C#N)cnc1C(=O)O.
What is the InChIKey of 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine?
The InChIKey is LVVWHMFDLZNRGK-QULYGTATSA-N. The full InChI is InChI=1S/C12H13F5N4O.C8H6N2O2/c1-11(8-5(13)3-4-6(18)20-8)7(14)9(12(15,16)17)22-10(19-2)21-11;1-5-2-6(3-9)4-10-7(5)8(11)12/h3-4,7,9H,1-2H3,(H2,18,20)(H,19,21);2,4H,1H3,(H,11,12)/t7-,9-,11-;/m0./s1.
What are the key properties of 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine?
5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine has a molecular weight of 486.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methylpyridine-2-carboxylic acid;5-fluoro-6-[(4R,5R,6S)-5-fluoro-4-methyl-2-methylimino-6-(trifluoromethyl)-1,3-oxazinan-4-yl]pyridin-2-amine is sourced from PubChem (CID 159471396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).