methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate

C26H20ClF4N3O3 — CID 172632737

About methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 172632737) has the molecular formula C26H20ClF4N3O3 and a molecular weight of 533.91 g/mol. Its IUPAC name is methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate
• PubChem CID: 172632737
• Molecular Formula: C26H20ClF4N3O3
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.11
• IUPAC Name: methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate
• SMILES: COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCC(F)(F)C4)cc3)c3c(F)c(Cl)ccc32)c1F
• InChI: InChI=1S/C26H20ClF4N3O3/c1-37-24(35)18-4-2-3-15(21(18)28)13-33-20-10-9-19(27)22(29)23(20)34(25(33)36)17-7-5-16(6-8-17)32-12-11-26(30,31)14-32/h2-10H,11-14H2,1H3
• InChIKey: XUBSCSBKMLGOBV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 56.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate?

The IUPAC name of methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate (CID 172632737) is methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate?

The canonical SMILES for methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCC(F)(F)C4)cc3)c3c(F)c(Cl)ccc32)c1F.

What is the InChIKey of methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate?

The InChIKey is XUBSCSBKMLGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O3/c1-37-24(35)18-4-2-3-15(21(18)28)13-33-20-10-9-19(27)22(29)23(20)34(25(33)36)17-7-5-16(6-8-17)32-12-11-26(30,31)14-32/h2-10H,11-14H2,1H3.

What are the key properties of methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate?

methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 533.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-chloro-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 172632737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).