ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate

C23H24ClN5O5 — CID 135385993

IUPACethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C23H24ClN5O5/c1-5-34-22(31)17-11-16(15(12-25)20(24)27-17)26-14-6-7-18-19(10-14)29(23(32)28(18)3)9-8-13(2)21(30)33-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,26,27)
InChIKeySKLXDTLHSFYGGH-UHFFFAOYSA-N
MW485.93 g/mol
LogP3.38
Rot. Bonds8

About ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate

ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (PubChem CID 135385993) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
PubChem CID135385993
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Nameethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C23H24ClN5O5/c1-5-34-22(31)17-11-16(15(12-25)20(24)27-17)26-14-6-7-18-19(10-14)29(23(32)28(18)3)9-8-13(2)21(30)33-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,26,27)
InChIKeySKLXDTLHSFYGGH-UHFFFAOYSA-N
XLogP3.38
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (CID 135385993) is ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate is CCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The InChIKey is SKLXDTLHSFYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5/c1-5-34-22(31)17-11-16(15(12-25)20(24)27-17)26-14-6-7-18-19(10-14)29(23(32)28(18)3)9-8-13(2)21(30)33-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,26,27).
What are the key properties of ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 135385993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).