8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C52H33F6N11 — CID 155583669

About 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155583669) has the molecular formula C52H33F6N11 and a molecular weight of 925.90 g/mol. Its IUPAC name is 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 155583669
• Molecular Formula: C52H33F6N11
• Molecular Weight: 925.90 g/mol
• Exact Mass: 925.28
• IUPAC Name: 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1cc(-c2ccc3c4cnc(Cc5ccc(-c6ccc7c8cnc(Cc9ccc(-c%10ccc%11c%12cnccc%12n(C(F)F)c%11c%10)cn9)cc8n(C(F)F)c7n6)cn5)cc4n(C(F)F)c3n2)ccn1
• InChI: InChI=1S/C52H33F6N11/c1-27-16-29(12-15-60-27)42-10-8-37-40-25-64-35(21-46(40)68(51(55)56)48(37)65-42)19-33-6-3-31(23-62-33)43-11-9-38-41-26-63-34(20-47(41)69(52(57)58)49(38)66-43)18-32-5-2-30(22-61-32)28-4-7-36-39-24-59-14-13-44(39)67(50(53)54)45(36)17-28/h2-17,20-26,50-52H,18-19H2,1H3
• InChIKey: XWAZHPFRRVQUNC-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 117.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.90
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155583669) is 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-c2ccc3c4cnc(Cc5ccc(-c6ccc7c8cnc(Cc9ccc(-c%10ccc%11c%12cnccc%12n(C(F)F)c%11c%10)cn9)cc8n(C(F)F)c7n6)cn5)cc4n(C(F)F)c3n2)ccn1.

What is the InChIKey of 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is XWAZHPFRRVQUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33F6N11/c1-27-16-29(12-15-60-27)42-10-8-37-40-25-64-35(21-46(40)68(51(55)56)48(37)65-42)19-33-6-3-31(23-62-33)43-11-9-38-41-26-63-34(20-47(41)69(52(57)58)49(38)66-43)18-32-5-2-30(22-61-32)28-4-7-36-39-24-59-14-13-44(39)67(50(53)54)45(36)17-28/h2-17,20-26,50-52H,18-19H2,1H3.

What are the key properties of 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 925.90 g/mol, XLogP of 12.85, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(difluoromethyl)-5-[[5-[8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]methyl]-11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155583669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).