1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one

C46H46Cl2F3N9O2 — CID 123373315

About 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one

1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (PubChem CID 123373315) has the molecular formula C46H46Cl2F3N9O2 and a molecular weight of 884.83 g/mol. Its IUPAC name is 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
• PubChem CID: 123373315
• Molecular Formula: C46H46Cl2F3N9O2
• Molecular Weight: 884.83 g/mol
• Exact Mass: 883.31
• IUPAC Name: 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
• SMILES: Cc1cccc2c1n(C1CC1)c(=O)n2Cc1nc2nc(Cl)ccc2n1CCC(C)CC1CC1n1c(=O)n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cccc(C)c21
• InChI: InChI=1S/C46H46Cl2F3N9O2/c1-26(17-20-56-36-14-16-39(48)53-43(36)54-40(56)25-58-34-9-4-7-27(2)41(34)59(44(58)61)30-11-12-30)21-29-22-37(29)60-42-28(3)8-5-10-35(42)57(45(60)62)24-31-23-32-33(13-15-38(47)52-32)55(31)19-6-18-46(49,50)51/h4-5,7-10,13-16,23,26,29-30,37H,6,11-12,17-22,24-25H2,1-3H3
• InChIKey: JKUKFKCSGRYOPK-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 102.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.83
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
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 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?

The IUPAC name of 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (CID 123373315) is 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one.

What is the SMILES notation for 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?

The canonical SMILES for 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is Cc1cccc2c1n(C1CC1)c(=O)n2Cc1nc2nc(Cl)ccc2n1CCC(C)CC1CC1n1c(=O)n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cccc(C)c21.

What is the InChIKey of 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?

The InChIKey is JKUKFKCSGRYOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl2F3N9O2/c1-26(17-20-56-36-14-16-39(48)53-43(36)54-40(56)25-58-34-9-4-7-27(2)41(34)59(44(58)61)30-11-12-30)21-29-22-37(29)60-42-28(3)8-5-10-35(42)57(45(60)62)24-31-23-32-33(13-15-38(47)52-32)55(31)19-6-18-46(49,50)51/h4-5,7-10,13-16,23,26,29-30,37H,6,11-12,17-22,24-25H2,1-3H3.

What are the key properties of 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?

1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one has a molecular weight of 884.83 g/mol, XLogP of 10.39, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-[4-[2-[3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-7-methyl-2-oxobenzimidazol-1-yl]cyclopropyl]-3-methylbutyl]imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is sourced from PubChem (CID 123373315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).