methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

C23H22ClN7O4 — CID 135386048

About methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate

methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (PubChem CID 135386048) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
• PubChem CID: 135386048
• Molecular Formula: C23H22ClN7O4
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.14
• IUPAC Name: methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
• SMILES: COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(-c4nc(C)no4)nc(Cl)c3C#N)cc21
• InChI: InChI=1S/C23H22ClN7O4/c1-12(22(32)34-4)7-8-31-19-9-14(5-6-18(19)30(3)23(31)33)27-16-10-17(21-26-13(2)29-35-21)28-20(24)15(16)11-25/h5-6,9-10,12H,7-8H2,1-4H3,(H,27,28)
• InChIKey: VSQLRDIEXXEMOX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 140.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?

The IUPAC name of methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate (CID 135386048) is methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate.

What is the SMILES notation for methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?

The canonical SMILES for methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3cc(-c4nc(C)no4)nc(Cl)c3C#N)cc21.

What is the InChIKey of methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?

The InChIKey is VSQLRDIEXXEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4/c1-12(22(32)34-4)7-8-31-19-9-14(5-6-18(19)30(3)23(31)33)27-16-10-17(21-26-13(2)29-35-21)28-20(24)15(16)11-25/h5-6,9-10,12H,7-8H2,1-4H3,(H,27,28).

What are the key properties of methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate?

methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate has a molecular weight of 495.93 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[[2-chloro-3-cyano-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate is sourced from PubChem (CID 135386048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).