ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate

C20H18Cl2N6O4 — CID 1270063

IUPACethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N6O4/c1-4-31-20(30)15-9(2)28(19-18(25-10(3)29)26-32-27-19)17(24)13(8-23)16(15)12-6-5-11(21)7-14(12)22/h5-7,16H,4,24H2,1-3H3,(H,25,26,29)/t16-/m1/s1
InChIKeyXZYGOXAWTVKAFF-MRXNPFEDSA-N
MW477.31 g/mol
LogP3.47
Rot. Bonds5

About ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate

ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate (PubChem CID 1270063) has the molecular formula C20H18Cl2N6O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate
PubChem CID1270063
Molecular FormulaC20H18Cl2N6O4
Molecular Weight477.31 g/mol
Exact Mass476.08
IUPAC Nameethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N6O4/c1-4-31-20(30)15-9(2)28(19-18(25-10(3)29)26-32-27-19)17(24)13(8-23)16(15)12-6-5-11(21)7-14(12)22/h5-7,16H,4,24H2,1-3H3,(H,25,26,29)/t16-/m1/s1
InChIKeyXZYGOXAWTVKAFF-MRXNPFEDSA-N
XLogP3.47
TPSA147.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
ethyl 5-amino-8-cyano-7-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 4213064
ethyl (4S)-6-amino-5-cyano-2-(2,4-dichlorophenyl)-4-phenyl-4H-pyran-3-carboxylate
CID 998125
ethyl 6-amino-4-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5158113
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190808
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564057
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate (CID 1270063) is ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate?
The InChIKey is XZYGOXAWTVKAFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4/c1-4-31-20(30)15-9(2)28(19-18(25-10(3)29)26-32-27-19)17(24)13(8-23)16(15)12-6-5-11(21)7-14(12)22/h5-7,16H,4,24H2,1-3H3,(H,25,26,29)/t16-/m1/s1.
What are the key properties of ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate?
ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate has a molecular weight of 477.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-(4-acetamido-1,2,5-oxadiazol-3-yl)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 1270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).