8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C53H33F7N10 — CID 155583351

IUPAC8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ncc(-c2ccc3c4cnc(Cc5ncc(-c6ccc7c8cnc(Cc9ncc(-c%10ccc%11c%12cnccc%12n(C(F)F)c%11c%10)cc9F)cc8n(C(F)F)c7n6)cc5F)cc4n(C)c3c2)cc1F
InChIInChI=1S/C53H33F7N10/c1-26-40(54)11-29(20-62-26)27-3-5-34-38-24-63-32(18-48(38)68(2)47(34)14-27)16-45-42(56)13-31(22-66-45)43-8-7-36-39-25-64-33(19-50(39)70(53(59)60)51(36)67-43)17-44-41(55)12-30(21-65-44)28-4-6-35-37-23-61-10-9-46(37)69(52(57)58)49(35)15-28/h3-15,18-25,52-53H,16-17H2,1-2H3
InChIKeyODRBASXKLONZHP-UHFFFAOYSA-N
MW942.90 g/mol
LogP13.01
Rot. Bonds9

About 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155583351) has the molecular formula C53H33F7N10 and a molecular weight of 942.90 g/mol. Its IUPAC name is 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155583351
Molecular FormulaC53H33F7N10
Molecular Weight942.90 g/mol
Exact Mass942.28
IUPAC Name8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ncc(-c2ccc3c4cnc(Cc5ncc(-c6ccc7c8cnc(Cc9ncc(-c%10ccc%11c%12cnccc%12n(C(F)F)c%11c%10)cc9F)cc8n(C(F)F)c7n6)cc5F)cc4n(C)c3c2)cc1F
InChIInChI=1S/C53H33F7N10/c1-26-40(54)11-29(20-62-26)27-3-5-34-38-24-63-32(18-48(38)68(2)47(34)14-27)16-45-42(56)13-31(22-66-45)43-8-7-36-39-25-64-33(19-50(39)70(53(59)60)51(36)67-43)17-44-41(55)12-30(21-65-44)28-4-6-35-37-23-61-10-9-46(37)69(52(57)58)49(35)15-28/h3-15,18-25,52-53H,16-17H2,1-2H3
InChIKeyODRBASXKLONZHP-UHFFFAOYSA-N
XLogP13.01
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.90
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

US9725449, Example 264
CID 122686605
US10703755, Example 393
CID 132077006
2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 164619387
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine
CID 89450316
US9725449, Example 260
CID 122686339
US10703755, Example 301
CID 132077000
US10703755, Example 314
CID 132077004
US10703755, Example 392
CID 132077005
US10703755, Example 303
CID 132077156
US10703755, Example 306
CID 132077159
US10703755, Example 304
CID 138676797
US10703755, Example 377
CID 138676827

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-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-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155583351) is 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-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-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-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-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ncc(-c2ccc3c4cnc(Cc5ncc(-c6ccc7c8cnc(Cc9ncc(-c%10ccc%11c%12cnccc%12n(C(F)F)c%11c%10)cc9F)cc8n(C(F)F)c7n6)cc5F)cc4n(C)c3c2)cc1F.
What is the InChIKey of 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ODRBASXKLONZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F7N10/c1-26-40(54)11-29(20-62-26)27-3-5-34-38-24-63-32(18-48(38)68(2)47(34)14-27)16-45-42(56)13-31(22-66-45)43-8-7-36-39-25-64-33(19-50(39)70(53(59)60)51(36)67-43)17-44-41(55)12-30(21-65-44)28-4-6-35-37-23-61-10-9-46(37)69(52(57)58)49(35)15-28/h3-15,18-25,52-53H,16-17H2,1-2H3.
What are the key properties of 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-pyridinyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-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 942.90 g/mol, XLogP of 13.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-5-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]methyl]-11-[5-fluoro-6-[[7-(5-fluoro-6-methyl-3-pyridinyl)-5-methylpyrido[4,3-b]indol-3-yl]methyl]-3-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 155583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).