(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile

C17H13F3N2O3 — CID 1261585

IUPAC(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H13F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h2-5,8,13H,6,22H2,1H3/t8-,13+/m1/s1
InChIKeySGXISDZONFGUIN-OQPBUACISA-N
MW350.30 g/mol
LogP3.10
Rot. Bonds1

About (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile

(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile (PubChem CID 1261585) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
PubChem CID1261585
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESC[C@@H]1CC(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H13F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h2-5,8,13H,6,22H2,1H3/t8-,13+/m1/s1
InChIKeySGXISDZONFGUIN-OQPBUACISA-N
XLogP3.10
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261582
(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1003005
2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)cyclohexen-1-yl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 24869827
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 3156372
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
(4S)-6-amino-3-methyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 719869
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
2-amino-6-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920273
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839202

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The IUPAC name of (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile (CID 1261585) is (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The canonical SMILES for (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile is C[C@@H]1CC(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2C(F)(F)F)O1.
What is the InChIKey of (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The InChIKey is SGXISDZONFGUIN-OQPBUACISA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-8-6-12(23)14-13(10(7-21)15(22)25-16(14)24-8)9-4-2-3-5-11(9)17(18,19)20/h2-5,8,13H,6,22H2,1H3/t8-,13+/m1/s1.
What are the key properties of (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile?
(4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile has a molecular weight of 350.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-amino-7-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[2,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 1261585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).