6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C42H39Cl2F5N10O2 — CID 157080649

About 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 157080649) has the molecular formula C42H39Cl2F5N10O2 and a molecular weight of 881.74 g/mol. Its IUPAC name is 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 157080649
• Molecular Formula: C42H39Cl2F5N10O2
• Molecular Weight: 881.74 g/mol
• Exact Mass: 880.26
• IUPAC Name: 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2c(F)nccc2n1C1CC1.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cnc(Cl)cc2n1C1CC1
• InChI: InChI=1S/C21H20Cl2FN5O.C21H19F4N5O/c22-19-6-5-16-15(26-19)9-14(27(16)8-2-1-7-24)12-28-18-11-25-20(23)10-17(18)29(21(28)30)13-3-4-13;22-19-18-17(5-8-27-19)30(14-2-3-14)20(31)29(18)12-15-10-13-11-26-7-4-16(13)28(15)9-1-6-21(23,24)25/h5-6,9-11,13H,1-4,7-8,12H2;4-5,7-8,10-11,14H,1-3,6,9,12H2
• InChIKey: ADMSTPUOJQEHLX-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 115.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.74
LogP ≤ 5	9.40
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 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 157080649) is 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2c(F)nccc2n1C1CC1.O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cnc(Cl)cc2n1C1CC1.

What is the InChIKey of 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is ADMSTPUOJQEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O.C21H19F4N5O/c22-19-6-5-16-15(26-19)9-14(27(16)8-2-1-7-24)12-28-18-11-25-20(23)10-17(18)29(21(28)30)13-3-4-13;22-19-18-17(5-8-27-19)30(14-2-3-14)20(31)29(18)12-15-10-13-11-26-7-4-16(13)28(15)9-1-6-21(23,24)25/h5-6,9-11,13H,1-4,7-8,12H2;4-5,7-8,10-11,14H,1-3,6,9,12H2.

What are the key properties of 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?

6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 881.74 g/mol, XLogP of 9.40, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;1-cyclopropyl-4-fluoro-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 157080649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).