methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C22H21F3N4O3 — CID 28595629

IUPACmethyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C22H21F3N4O3/c1-11-7-14(10-29-6-5-17(28-29)22(23,24)25)12(2)15(8-11)19-16(9-26)20(27)32-13(3)18(19)21(30)31-4/h5-8,19H,10,27H2,1-4H3/t19-/m0/s1
InChIKeyKICWWWXQMPQPFD-IBGZPJMESA-N
MW446.43 g/mol
LogP3.82
Rot. Bonds4

About methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 28595629) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID28595629
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Namemethyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C22H21F3N4O3/c1-11-7-14(10-29-6-5-17(28-29)22(23,24)25)12(2)15(8-11)19-16(9-26)20(27)32-13(3)18(19)21(30)31-4/h5-8,19H,10,27H2,1-4H3/t19-/m0/s1
InChIKeyKICWWWXQMPQPFD-IBGZPJMESA-N
XLogP3.82
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 28595629) is methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(C)cc(Cn2ccc(C(F)(F)F)n2)c1C.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is KICWWWXQMPQPFD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-11-7-14(10-29-6-5-17(28-29)22(23,24)25)12(2)15(8-11)19-16(9-26)20(27)32-13(3)18(19)21(30)31-4/h5-8,19H,10,27H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 28595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).