ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate

C16H13FN4O3 — CID 722296

IUPACethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)[C@@H](c1ccccc1F)C(C#N)=C(N)O2
InChIInChI=1S/C16H13FN4O3/c1-2-23-16(22)14-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21-14/h3-6,11H,2,19H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyNKYRPBSGOXBNBA-NSHDSACASA-N
MW328.30 g/mol
LogP1.94
Rot. Bonds3

About ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate

ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate (PubChem CID 722296) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
PubChem CID722296
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Nameethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)[C@@H](c1ccccc1F)C(C#N)=C(N)O2
InChIInChI=1S/C16H13FN4O3/c1-2-23-16(22)14-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21-14/h3-6,11H,2,19H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyNKYRPBSGOXBNBA-NSHDSACASA-N
XLogP1.94
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-6-cyano-7-(furan-3-yl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
CID 4542431
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
ethyl 6-amino-5-cyano-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate
CID 110875310
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583
ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 1005329
ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 42444267
[2-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-3-fluorophenyl]-trifluoroboranuide
CID 169392911

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate?
The IUPAC name of ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate (CID 722296) is ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate.
What is the SMILES notation for ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate?
The canonical SMILES for ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c([nH]1)[C@@H](c1ccccc1F)C(C#N)=C(N)O2.
What is the InChIKey of ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate?
The InChIKey is NKYRPBSGOXBNBA-NSHDSACASA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-2-23-16(22)14-20-12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21-14/h3-6,11H,2,19H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate?
ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate is sourced from PubChem (CID 722296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).