6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C43H43BrF10N10 — CID 161228135

About 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 161228135) has the molecular formula C43H43BrF10N10 and a molecular weight of 969.77 g/mol. Its IUPAC name is 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
• PubChem CID: 161228135
• Molecular Formula: C43H43BrF10N10
• Molecular Weight: 969.77 g/mol
• Exact Mass: 968.27
• IUPAC Name: 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
• SMILES: Cc1n[nH]c(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.FC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1
• InChI: InChI=1S/C24H25F5N6.C19H18BrF5N4/c1-14-21(15(2)33-32-14)17-7-20-22(30-8-17)19(18-9-31-35(11-18)13-24(27,28)29)12-34(20)10-16-3-5-23(25,26)6-4-16;20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,32,33);5-7,9-10,12H,1-4,8,11H2
• InChIKey: UYJWEOZAWUVSPA-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 99.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.77
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The IUPAC name of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 161228135) is 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The canonical SMILES for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is Cc1n[nH]c(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.FC(F)(F)Cn1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(Br)cnc23)cn1.

What is the InChIKey of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

The InChIKey is UYJWEOZAWUVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6.C19H18BrF5N4/c1-14-21(15(2)33-32-14)17-7-20-22(30-8-17)19(18-9-31-35(11-18)13-24(27,28)29)12-34(20)10-16-3-5-23(25,26)6-4-16;20-14-5-16-17(26-7-14)15(13-6-27-29(9-13)11-19(23,24)25)10-28(16)8-12-1-3-18(21,22)4-2-12/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,32,33);5-7,9-10,12H,1-4,8,11H2.

What are the key properties of 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?

6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 969.77 g/mol, XLogP of 12.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 161228135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).