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

C22H22ClN5O5 — CID 135386728

IUPACmethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H22ClN5O5/c1-12(20(29)32-3)7-8-28-18-9-13(5-6-17(18)27(2)22(28)31)25-15-10-16(21(30)33-4)26-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,26)
InChIKeyPUHPBQNUGDDNFM-UHFFFAOYSA-N
MW471.90 g/mol
LogP2.99
Rot. Bonds7

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

methyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (PubChem CID 135386728) has the molecular formula C22H22ClN5O5 and a molecular weight of 471.90 g/mol. Its IUPAC name is methyl 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 Namemethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
PubChem CID135386728
Molecular FormulaC22H22ClN5O5
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC Namemethyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H22ClN5O5/c1-12(20(29)32-3)7-8-28-18-9-13(5-6-17(18)27(2)22(28)31)25-15-10-16(21(30)33-4)26-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,26)
InChIKeyPUHPBQNUGDDNFM-UHFFFAOYSA-N
XLogP2.99
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 52.99
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 methyl 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 methyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (CID 135386728) is methyl 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 methyl 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 methyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate is COC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of methyl 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 PUHPBQNUGDDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5/c1-12(20(29)32-3)7-8-28-18-9-13(5-6-17(18)27(2)22(28)31)25-15-10-16(21(30)33-4)26-19(23)14(15)11-24/h5-6,9-10,12H,7-8H2,1-4H3,(H,25,26).
What are the key properties of methyl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
methyl 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 471.90 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 135386728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).