4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

C43H37Cl2F3N10O2 — CID 158877162

About 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (PubChem CID 158877162) has the molecular formula C43H37Cl2F3N10O2 and a molecular weight of 853.74 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
• PubChem CID: 158877162
• Molecular Formula: C43H37Cl2F3N10O2
• Molecular Weight: 853.74 g/mol
• Exact Mass: 852.24
• IUPAC Name: 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
• SMILES: N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21
• InChI: InChI=1S/C22H20ClN5O.C21H17ClF3N5O/c23-21-10-9-18-17(25-21)13-16(26(18)12-4-3-11-24)14-27-19-5-1-2-6-20(19)28(22(27)29)15-7-8-15;22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-26)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(23,24)25/h1-2,5-6,9-10,13,15H,3-4,7-8,12,14H2;1-2,5-8,11H,3-4,10,12-13H2
• InChIKey: JCOTXQUCLOWBOG-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 137.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.74
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?

The IUPAC name of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (CID 158877162) is 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

What is the SMILES notation for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?

The canonical SMILES for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21.

What is the InChIKey of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?

The InChIKey is JCOTXQUCLOWBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O.C21H17ClF3N5O/c23-21-10-9-18-17(25-21)13-16(26(18)12-4-3-11-24)14-27-19-5-1-2-6-20(19)28(22(27)29)15-7-8-15;22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-26)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(23,24)25/h1-2,5-6,9-10,13,15H,3-4,7-8,12,14H2;1-2,5-8,11H,3-4,10,12-13H2.

What are the key properties of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?

4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile has a molecular weight of 853.74 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile;4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 158877162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).