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

C24H26ClN5O5 — CID 135386070

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

propan-2-yl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (PubChem CID 135386070) has the molecular formula C24H26ClN5O5 and a molecular weight of 499.96 g/mol. Its IUPAC name is propan-2-yl 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 Name: propan-2-yl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
• PubChem CID: 135386070
• Molecular Formula: C24H26ClN5O5
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.16
• IUPAC Name: propan-2-yl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)OC(C)C)nc(Cl)c3C#N)cc21
• InChI: InChI=1S/C24H26ClN5O5/c1-13(2)35-23(32)18-11-17(16(12-26)21(25)28-18)27-15-6-7-19-20(10-15)30(24(33)29(19)4)9-8-14(3)22(31)34-5/h6-7,10-11,13-14H,8-9H2,1-5H3,(H,27,28)
• InChIKey: PHZHIMGSZQRPDT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate (CID 135386070) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)OC(C)C)nc(Cl)c3C#N)cc21.

What is the InChIKey of propan-2-yl 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 PHZHIMGSZQRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5/c1-13(2)35-23(32)18-11-17(16(12-26)21(25)28-18)27-15-6-7-19-20(10-15)30(24(33)29(19)4)9-8-14(3)22(31)34-5/h6-7,10-11,13-14H,8-9H2,1-5H3,(H,27,28).

What are the key properties of propan-2-yl 6-chloro-5-cyano-4-[[3-(4-methoxy-3-methyl-4-oxobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylate?

propan-2-yl 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 499.96 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 135386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).