3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile

C46H39F7N10O3 — CID 171068293

About 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile

3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile (PubChem CID 171068293) has the molecular formula C46H39F7N10O3 and a molecular weight of 912.87 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile
• PubChem CID: 171068293
• Molecular Formula: C46H39F7N10O3
• Molecular Weight: 912.87 g/mol
• Exact Mass: 912.31
• IUPAC Name: 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile
• SMILES: CC(C)(CN1CC[C@H](n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)cc3)c3cnc(Nc4ccc(OC(F)(F)F)cc4)nc32)C1)C(F)(F)F
• InChI: InChI=1S/C46H39F7N10O3/c1-44(2,45(48,49)50)26-59-18-15-32(24-59)63-40-37(22-56-42(58-40)57-30-9-13-33(14-10-30)66-46(51,52)53)62(43(63)65)31-11-7-28(8-12-31)41(64)60-19-16-34-35-4-3-17-55-39(35)61(38(34)25-60)23-29-6-5-27(21-54)20-36(29)47/h3-14,17,20,22,32H,15-16,18-19,23-26H2,1-2H3,(H,56,57,58)/t32-/m0/s1
• InChIKey: MPEHTDBRCXFERS-YTTGMZPUSA-N
• XLogP: 8.67
• TPSA: 139.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.87
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile (CID 171068293) is 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile is CC(C)(CN1CC[C@H](n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(C#N)cc6F)c6ncccc56)C4)cc3)c3cnc(Nc4ccc(OC(F)(F)F)cc4)nc32)C1)C(F)(F)F.

What is the InChIKey of 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile?

The InChIKey is MPEHTDBRCXFERS-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H39F7N10O3/c1-44(2,45(48,49)50)26-59-18-15-32(24-59)63-40-37(22-56-42(58-40)57-30-9-13-33(14-10-30)66-46(51,52)53)62(43(63)65)31-11-7-28(8-12-31)41(64)60-19-16-34-35-4-3-17-55-39(35)61(38(34)25-60)23-29-6-5-27(21-54)20-36(29)47/h3-14,17,20,22,32H,15-16,18-19,23-26H2,1-2H3,(H,56,57,58)/t32-/m0/s1.

What are the key properties of 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile?

3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile has a molecular weight of 912.87 g/mol, XLogP of 8.67, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[5-[4-[8-oxo-9-[(3S)-1-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrrolidin-3-yl]-2-[4-(trifluoromethoxy)anilino]purin-7-yl]benzoyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]benzonitrile is sourced from PubChem (CID 171068293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).