N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide

C18H16BrClF3N5O2 — CID 70356247

IUPACN-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ncc(Br)cc3Cl)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C18H16BrClF3N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-4-3-5-12(26-11)27-14(29)13-10(20)6-9(19)7-25-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-,17+/m0/s1
InChIKeyVANDNQQVYPKEOC-DLBZAZTESA-N
MW506.71 g/mol
LogP4.07
Rot. Bonds3

About N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide

N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide (PubChem CID 70356247) has the molecular formula C18H16BrClF3N5O2 and a molecular weight of 506.71 g/mol. Its IUPAC name is N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide
PubChem CID70356247
Molecular FormulaC18H16BrClF3N5O2
Molecular Weight506.71 g/mol
Exact Mass505.01
IUPAC NameN-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ncc(Br)cc3Cl)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C18H16BrClF3N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-4-3-5-12(26-11)27-14(29)13-10(20)6-9(19)7-25-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-,17+/m0/s1
InChIKeyVANDNQQVYPKEOC-DLBZAZTESA-N
XLogP4.07
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide with MolForge

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Related Compounds

Umibecestat
CID 88602735
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3,5-dichloropyridine-2-carboxamide
CID 89951906
3-Chloro-5-cyano-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 70355131
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
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
N-[6-[(4R)-2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 71274016
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoropyridin-2-yl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 71274019
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
3-amino-N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166625322
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide
CID 56645103
N-[6-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-2-pyridinyl]-5-bromopyridine-2-carboxamide
CID 57523959
US10035794, Example 3
CID 57523960

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide?
The IUPAC name of N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide (CID 70356247) is N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide?
The canonical SMILES for N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide is C[C@@]1(c2cccc(NC(=O)c3ncc(Br)cc3Cl)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide?
The InChIKey is VANDNQQVYPKEOC-DLBZAZTESA-N. The full InChI is InChI=1S/C18H16BrClF3N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-4-3-5-12(26-11)27-14(29)13-10(20)6-9(19)7-25-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,26,27,29)/t16-,17+/m0/s1.
What are the key properties of N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide?
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide has a molecular weight of 506.71 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-2-pyridinyl]-5-bromo-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 70356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).