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

C21H22ClN5O4 — CID 142478607

IUPACethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C21H22ClN5O4/c1-4-31-20(29)16-10-15(14(11-23)19(22)25-16)24-13-5-6-17-18(9-13)27(8-7-12(2)28)21(30)26(17)3/h5-6,9-10,12,28H,4,7-8H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyJIKZITVQXIJWBT-GFCCVEGCSA-N
MW443.89 g/mol
LogP2.95
Rot. Bonds7

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

ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (PubChem CID 142478607) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
PubChem CID142478607
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Nameethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C21H22ClN5O4/c1-4-31-20(29)16-10-15(14(11-23)19(22)25-16)24-13-5-6-17-18(9-13)27(8-7-12(2)28)21(30)26(17)3/h5-6,9-10,12,28H,4,7-8H2,1-3H3,(H,24,25)/t12-/m1/s1
InChIKeyJIKZITVQXIJWBT-GFCCVEGCSA-N
XLogP2.95
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (CID 142478607) is ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate is CCOC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
The InChIKey is JIKZITVQXIJWBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-4-31-20(29)16-10-15(14(11-23)19(22)25-16)24-13-5-6-17-18(9-13)27(8-7-12(2)28)21(30)26(17)3/h5-6,9-10,12,28H,4,7-8H2,1-3H3,(H,24,25)/t12-/m1/s1.
What are the key properties of ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?
ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 142478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).