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

C21H22F4N4O3 — CID 166626193

IUPACN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C21H22F4N4O3/c1-11-7-13(31-4)9-27-16(11)17(30)28-12-5-6-15(22)14(8-12)19(2)10-32-20(3,18(26)29-19)21(23,24)25/h5-9H,10H2,1-4H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1
InChIKeyDGKJKZFNUCFCQA-VQTJNVASSA-N
MW454.42 g/mol
LogP3.71
Rot. Bonds4

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

N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide (PubChem CID 166626193) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
PubChem CID166626193
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC NameN-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1
InChIInChI=1S/C21H22F4N4O3/c1-11-7-13(31-4)9-27-16(11)17(30)28-12-5-6-15(22)14(8-12)19(2)10-32-20(3,18(26)29-19)21(23,24)25/h5-9H,10H2,1-4H3,(H2,26,29)(H,28,30)/t19-,20+/m0/s1
InChIKeyDGKJKZFNUCFCQA-VQTJNVASSA-N
XLogP3.71
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide (CID 166626193) is N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-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]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1.
What is the InChIKey of N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
The InChIKey is DGKJKZFNUCFCQA-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-11-7-13(31-4)9-27-16(11)17(30)28-12-5-6-15(22)14(8-12)19(2)10-32-20(3,18(26)29-19)21(23,24)25/h5-9H,10H2,1-4H3,(H2,26,29)(H,28,30)/t19-,20+/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]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide?
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide has a molecular weight of 454.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-fluorophenyl]-5-methoxy-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 166626193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).