dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H25ClN4O5 — CID 168643044

IUPACdimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCCC3)ccc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H25ClN4O5/c1-36-26(34)22-21(16-8-4-3-5-9-16)18(15-29)24(30)32(23(22)27(35)37-2)20-14-17(10-11-19(20)28)25(33)31-12-6-7-13-31/h3-5,8-11,14,21H,6-7,12-13,30H2,1-2H3
InChIKeyFVSRAVMKDOVVRC-UHFFFAOYSA-N
MW520.97 g/mol
LogP3.47
Rot. Bonds5

About dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643044) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643044
Molecular FormulaC27H25ClN4O5
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC Namedimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCCC3)ccc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H25ClN4O5/c1-36-26(34)22-21(16-8-4-3-5-9-16)18(15-29)24(30)32(23(22)27(35)37-2)20-14-17(10-11-19(20)28)25(33)31-12-6-7-13-31/h3-5,8-11,14,21H,6-7,12-13,30H2,1-2H3
InChIKeyFVSRAVMKDOVVRC-UHFFFAOYSA-N
XLogP3.47
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-5-cyano-1-[2-methyl-5-(morpholine-4-carbonyl)-3-nitrophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643263
dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642914
dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643044) is dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)N3CCCC3)ccc2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FVSRAVMKDOVVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-36-26(34)22-21(16-8-4-3-5-9-16)18(15-29)24(30)32(23(22)27(35)37-2)20-14-17(10-11-19(20)28)25(33)31-12-6-7-13-31/h3-5,8-11,14,21H,6-7,12-13,30H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 520.97 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).