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

C19H18BrF3N4O2 — CID 50914981

IUPACN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1
InChIKeyYGNDEESWZOXXLA-ZWKOTPCHSA-N
MW471.28 g/mol
LogP4.02
Rot. Bonds3

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

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide (PubChem CID 50914981) has the molecular formula C19H18BrF3N4O2 and a molecular weight of 471.28 g/mol. Its IUPAC name is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide
PubChem CID50914981
Molecular FormulaC19H18BrF3N4O2
Molecular Weight471.28 g/mol
Exact Mass470.06
IUPAC NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1
InChIKeyYGNDEESWZOXXLA-ZWKOTPCHSA-N
XLogP4.02
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide (CID 50914981) is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide is C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide?
The InChIKey is YGNDEESWZOXXLA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1.
What are the key properties of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide?
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide has a molecular weight of 471.28 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide is sourced from PubChem (CID 50914981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).