12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C62H74BrFN18O3Si — CID 159569488

About 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 159569488) has the molecular formula C62H74BrFN18O3Si and a molecular weight of 1246.38 g/mol. Its IUPAC name is 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
• PubChem CID: 159569488
• Molecular Formula: C62H74BrFN18O3Si
• Molecular Weight: 1246.38 g/mol
• Exact Mass: 1244.51
• IUPAC Name: 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
• SMILES: CCN(C(=O)OC(C)(C)C)[C@H]1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1.CCN[C@H]1CCN(c2c(Br)cnc3[nH]c4cnc(C#N)cc4c23)C1.CCN[C@H]1CCN(c2c(F)cnc3[nH]c4cnc(C#N)cc4c23)C1
• InChI: InChI=1S/C28H40N6O3Si.C17H17BrN6.C17H17FN6/c1-8-33(27(35)37-28(2,3)4)21-10-12-32(18-21)23-9-11-30-26-25(23)22-15-20(16-29)31-17-24(22)34(26)19-36-13-14-38(5,6)7;2*1-2-20-10-3-4-24(9-10)16-13(18)7-22-17-15(16)12-5-11(6-19)21-8-14(12)23-17/h9,11,15,17,21H,8,10,12-14,18-19H2,1-7H3;2*5,7-8,10,20H,2-4,9H2,1H3,(H,22,23)/t21-;2*10-/m000/s1
• InChIKey: MHQCGPKSNAPEND-MBPHQKBFSA-N
• XLogP: 10.85
• TPSA: 257.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.38
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The IUPAC name of 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 159569488) is 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

What is the SMILES notation for 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The canonical SMILES for 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CCN(C(=O)OC(C)(C)C)[C@H]1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1.CCN[C@H]1CCN(c2c(Br)cnc3[nH]c4cnc(C#N)cc4c23)C1.CCN[C@H]1CCN(c2c(F)cnc3[nH]c4cnc(C#N)cc4c23)C1.

What is the InChIKey of 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The InChIKey is MHQCGPKSNAPEND-MBPHQKBFSA-N. The full InChI is InChI=1S/C28H40N6O3Si.C17H17BrN6.C17H17FN6/c1-8-33(27(35)37-28(2,3)4)21-10-12-32(18-21)23-9-11-30-26-25(23)22-15-20(16-29)31-17-24(22)34(26)19-36-13-14-38(5,6)7;2*1-2-20-10-3-4-24(9-10)16-13(18)7-22-17-15(16)12-5-11(6-19)21-8-14(12)23-17/h9,11,15,17,21H,8,10,12-14,18-19H2,1-7H3;2*5,7-8,10,20H,2-4,9H2,1H3,(H,22,23)/t21-;2*10-/m000/s1.

What are the key properties of 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 1246.38 g/mol, XLogP of 10.85, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-ethylcarbamate;13-[(3S)-3-(ethylamino)pyrrolidin-1-yl]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 159569488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).