6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C21H17F5N4O2 — CID 135124643

IUPAC6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C21H17F5N4O2/c1-20(18(10-31-19(28)30-20)32-11-21(24,25)26)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(8-27)9-29-17/h2-7,9,18H,10-11H2,1H3,(H2,28,30)/b16-7-/t18-,20+/m0/s1
InChIKeyAEKYEHPSMXADSM-AWVLJADFSA-N
MW452.38 g/mol
LogP4.07
Rot. Bonds5

About 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135124643) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135124643
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F
InChIInChI=1S/C21H17F5N4O2/c1-20(18(10-31-19(28)30-20)32-11-21(24,25)26)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(8-27)9-29-17/h2-7,9,18H,10-11H2,1H3,(H2,28,30)/b16-7-/t18-,20+/m0/s1
InChIKeyAEKYEHPSMXADSM-AWVLJADFSA-N
XLogP4.07
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135124643) is 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F.
What is the InChIKey of 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is AEKYEHPSMXADSM-AWVLJADFSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-20(18(10-31-19(28)30-20)32-11-21(24,25)26)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(8-27)9-29-17/h2-7,9,18H,10-11H2,1H3,(H2,28,30)/b16-7-/t18-,20+/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 452.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4R,5R)-2-amino-4-methyl-5-(2,2,2-trifluoroethoxy)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135124643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).