7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one

C46H37F10N9O3 — CID 171068281

About 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one

7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one (PubChem CID 171068281) has the molecular formula C46H37F10N9O3 and a molecular weight of 953.84 g/mol. Its IUPAC name is 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one.

Molecular Properties

• Compound Name: 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one
• PubChem CID: 171068281
• Molecular Formula: C46H37F10N9O3
• Molecular Weight: 953.84 g/mol
• Exact Mass: 953.29
• IUPAC Name: 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one
• SMILES: O=C(c1ccc(-n2c(=O)n([C@H]3CCN(CC4(C(F)(F)F)CC4)C3)c3nc(Nc4ccc(OC(F)(F)F)cc4)ncc32)cc1)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3F)c3ncccc23)C1
• InChI: InChI=1S/C46H37F10N9O3/c47-35-20-28(44(48,49)50)6-3-27(35)22-63-37-24-62(19-14-33(37)34-2-1-17-57-38(34)63)40(66)26-4-9-30(10-5-26)64-36-21-58-41(59-29-7-11-32(12-8-29)68-46(54,55)56)60-39(36)65(42(64)67)31-13-18-61(23-31)25-43(15-16-43)45(51,52)53/h1-12,17,20-21,31H,13-16,18-19,22-25H2,(H,58,59,60)/t31-/m0/s1
• InChIKey: ZTRYKIGCMPKNDJ-HKBQPEDESA-N
• XLogP: 9.57
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.84
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one?

The IUPAC name of 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one (CID 171068281) is 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one.

What is the SMILES notation for 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one?

The canonical SMILES for 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one is O=C(c1ccc(-n2c(=O)n([C@H]3CCN(CC4(C(F)(F)F)CC4)C3)c3nc(Nc4ccc(OC(F)(F)F)cc4)ncc32)cc1)N1CCc2c(n(Cc3ccc(C(F)(F)F)cc3F)c3ncccc23)C1.

What is the InChIKey of 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one?

The InChIKey is ZTRYKIGCMPKNDJ-HKBQPEDESA-N. The full InChI is InChI=1S/C46H37F10N9O3/c47-35-20-28(44(48,49)50)6-3-27(35)22-63-37-24-62(19-14-33(37)34-2-1-17-57-38(34)63)40(66)26-4-9-30(10-5-26)64-36-21-58-41(59-29-7-11-32(12-8-29)68-46(54,55)56)60-39(36)65(42(64)67)31-13-18-61(23-31)25-43(15-16-43)45(51,52)53/h1-12,17,20-21,31H,13-16,18-19,22-25H2,(H,58,59,60)/t31-/m0/s1.

What are the key properties of 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one?

7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one has a molecular weight of 953.84 g/mol, XLogP of 9.57, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[8-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-2-[4-(trifluoromethoxy)anilino]-9-[(3S)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 171068281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).