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

C29H21ClF2N4O5 — CID 168644127

IUPACdimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClF2N4O5/c1-40-28(38)24-23(15-6-4-3-5-7-15)19(14-33)26(34)36(25(24)29(39)41-2)17-10-8-16(9-11-17)35-27(37)18-12-21(31)22(32)13-20(18)30/h3-13,23H,34H2,1-2H3,(H,35,37)
InChIKeyDZQCLZUWYVUOSH-UHFFFAOYSA-N
MW578.96 g/mol
LogP4.77
Rot. Bonds6

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

dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644127) has the molecular formula C29H21ClF2N4O5 and a molecular weight of 578.96 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644127
Molecular FormulaC29H21ClF2N4O5
Molecular Weight578.96 g/mol
Exact Mass578.12
IUPAC Namedimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClF2N4O5/c1-40-28(38)24-23(15-6-4-3-5-7-15)19(14-33)26(34)36(25(24)29(39)41-2)17-10-8-16(9-11-17)35-27(37)18-12-21(31)22(32)13-20(18)30/h3-13,23H,34H2,1-2H3,(H,35,37)
InChIKeyDZQCLZUWYVUOSH-UHFFFAOYSA-N
XLogP4.77
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641721
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642379
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644127) is dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DZQCLZUWYVUOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N4O5/c1-40-28(38)24-23(15-6-4-3-5-7-15)19(14-33)26(34)36(25(24)29(39)41-2)17-10-8-16(9-11-17)35-27(37)18-12-21(31)22(32)13-20(18)30/h3-13,23H,34H2,1-2H3,(H,35,37).
What are the key properties of dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 578.96 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).