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

C17H17FN2O3 — CID 3156182

IUPACpropan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C17H17FN2O3/c1-9(2)22-17(21)14-10(3)23-16(20)13(8-19)15(14)11-5-4-6-12(18)7-11/h4-7,9,15H,20H2,1-3H3
InChIKeyRKDQKTQCSYXXRI-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.86
Rot. Bonds3

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

propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3156182) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3156182
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namepropan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C(C#N)=C(N)O1
InChIInChI=1S/C17H17FN2O3/c1-9(2)22-17(21)14-10(3)23-16(20)13(8-19)15(14)11-5-4-6-12(18)7-11/h4-7,9,15H,20H2,1-3H3
InChIKeyRKDQKTQCSYXXRI-UHFFFAOYSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
benzyl 2-amino-5-cyano-4-(3-fluorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 171987305
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
(4R)-2-amino-4-(3-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 42564356
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3156182) is propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2)C(C#N)=C(N)O1.
What is the InChIKey of propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is RKDQKTQCSYXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-9(2)22-17(21)14-10(3)23-16(20)13(8-19)15(14)11-5-4-6-12(18)7-11/h4-7,9,15H,20H2,1-3H3.
What are the key properties of propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).