3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C64H57Cl3F14N12O3 — CID 158357139

About 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 158357139) has the molecular formula C64H57Cl3F14N12O3 and a molecular weight of 1414.57 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• PubChem CID: 158357139
• Molecular Formula: C64H57Cl3F14N12O3
• Molecular Weight: 1414.57 g/mol
• Exact Mass: 1412.35
• IUPAC Name: 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• SMILES: Cc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2CC(F)(F)F.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1CC(F)(F)F.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2ccccc2n1CC(F)(F)F
• InChI: InChI=1S/C22H21ClF4N4O.C21H17ClF6N4O.C21H19ClF4N4O/c1-14-4-5-18-19(10-14)30(21(32)31(18)13-22(25,26)27)12-15-11-16-17(6-7-20(23)28-16)29(15)9-3-2-8-24;22-18-7-6-15-14(29-18)10-13(30(15)9-3-8-20(23,24)25)11-31-16-4-1-2-5-17(16)32(19(31)33)12-21(26,27)28;22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-23)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(24,25)26/h4-7,10-11H,2-3,8-9,12-13H2,1H3;1-2,4-7,10H,3,8-9,11-12H2;1-2,5-8,11H,3-4,9-10,12-13H2
• InChIKey: GTACCHMOVDATBK-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 134.25 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.57
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 158357139) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is Cc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2CC(F)(F)F.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1CC(F)(F)F.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2ccccc2n1CC(F)(F)F.

What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The InChIKey is GTACCHMOVDATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O.C21H17ClF6N4O.C21H19ClF4N4O/c1-14-4-5-18-19(10-14)30(21(32)31(18)13-22(25,26)27)12-15-11-16-17(6-7-20(23)28-16)29(15)9-3-2-8-24;22-18-7-6-15-14(29-18)10-13(30(15)9-3-8-20(23,24)25)11-31-16-4-1-2-5-17(16)32(19(31)33)12-21(26,27)28;22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-23)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(24,25)26/h4-7,10-11H,2-3,8-9,12-13H2,1H3;1-2,4-7,10H,3,8-9,11-12H2;1-2,5-8,11H,3-4,9-10,12-13H2.

What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 1414.57 g/mol, XLogP of 16.40, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 158357139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).