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

C21H20ClN5O5 — CID 135386917

IUPAC6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21
InChIInChI=1S/C21H20ClN5O5/c1-11(20(30)32-3)6-7-27-17-8-12(4-5-16(17)26(2)21(27)31)24-14-9-15(19(28)29)25-18(22)13(14)10-23/h4-5,8-9,11H,6-7H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyCLTRSZOLICYTEV-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.90
Rot. Bonds7

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

6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135386917) has the molecular formula C21H20ClN5O5 and a molecular weight of 457.87 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
PubChem CID135386917
Molecular FormulaC21H20ClN5O5
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
SMILESCOC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21
InChIInChI=1S/C21H20ClN5O5/c1-11(20(30)32-3)6-7-27-17-8-12(4-5-16(17)26(2)21(27)31)24-14-9-15(19(28)29)25-18(22)13(14)10-23/h4-5,8-9,11H,6-7H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyCLTRSZOLICYTEV-UHFFFAOYSA-N
XLogP2.90
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US12110286, Example 2b
CID 135385993
US12110286, Example 5
CID 135386048
US12110286, Example 7b
CID 135386052
US12110286, Example 2c
CID 135386070
US12110286, Example 7d
CID 135386077
US12110286, Example 7a
CID 135386373
US12110286, Example 2a
CID 135386728
US12110286, Example 7c
CID 135386739
US12110286, Example 1c
CID 135386853
US12110286, Example 1a
CID 135387003
US12110286, Example 2d
CID 142478607
US12110286, Example 1e
CID 142478647

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid (CID 135386917) is 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid is COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is CLTRSZOLICYTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5/c1-11(20(30)32-3)6-7-27-17-8-12(4-5-16(17)26(2)21(27)31)24-14-9-15(19(28)29)25-18(22)13(14)10-23/h4-5,8-9,11H,6-7H2,1-3H3,(H,24,25)(H,28,29).
What are the key properties of 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 457.87 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135386917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).