benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate

C21H17FN2O3 — CID 171987305

IUPACbenzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc(F)c2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C21H17FN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3
InChIKeyADQAHGJYHYZDLX-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.65
Rot. Bonds4

About benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate

benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate (PubChem CID 171987305) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
PubChem CID171987305
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Namebenzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc(F)c2)C(C(=O)OCc2ccccc2)=C(N)O1
InChIInChI=1S/C21H17FN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3
InChIKeyADQAHGJYHYZDLX-UHFFFAOYSA-N
XLogP3.65
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-2-amino-4-(3-chlorophenyl)-5-cyano-6-methyl-4H-pyran-3-carboxylate
CID 40539337
benzyl (4S)-2-amino-5-cyano-4-(furan-2-yl)-6-methyl-4H-pyran-3-carboxylate
CID 722009
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
benzyl (4S)-6-amino-5-cyano-2-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1035862
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
benzyl (4S)-6-amino-5-cyano-2-methyl-4-pyridin-4-yl-4H-pyran-3-carboxylate
CID 690026
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
benzyl (4S)-6-amino-5-cyano-4-(furan-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1089863
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate (CID 171987305) is benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate is CC1=C(C#N)C(c2cccc(F)c2)C(C(=O)OCc2ccccc2)=C(N)O1.
What is the InChIKey of benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is ADQAHGJYHYZDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-13-17(11-23)18(15-8-5-9-16(22)10-15)19(20(24)27-13)21(25)26-12-14-6-3-2-4-7-14/h2-10,18H,12,24H2,1H3.
What are the key properties of benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate?
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 171987305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).