(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C86H80F4N28O4S — CID 158475785

About (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 158475785) has the molecular formula C86H80F4N28O4S and a molecular weight of 1677.84 g/mol. Its IUPAC name is (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 158475785
• Molecular Formula: C86H80F4N28O4S
• Molecular Weight: 1677.84 g/mol
• Exact Mass: 1676.66
• IUPAC Name: (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: CN(C)c1cc(-c2ncc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1ccc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/C23H16F4N6OS.C21H22N8O.2C21H21N7O/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;1-27(2)18-11-14(6-9-23-18)19-24-12-16-20(26-19)29(15-7-10-28(16)13-15)21(30)25-17-5-3-4-8-22-17;1-13-11-15(6-9-22-13)19-24-14(2)18-20(26-19)28(16-7-10-27(18)12-16)21(29)25-17-5-3-4-8-23-17;1-13-6-7-15(11-23-13)19-24-14(2)18-20(26-19)28(16-8-10-27(18)12-16)21(29)25-17-5-3-4-9-22-17/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);3-6,8-9,11-12,15H,7,10,13H2,1-2H3,(H,22,25,30);3-6,8-9,11,16H,7,10,12H2,1-2H3,(H,23,25,29);3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25,29)/t2*15-;2*16-/m0000/s1
• InChIKey: HGXJGRFGSFCBTI-WSCGBCTPSA-N
• XLogP: 14.53
• TPSA: 338.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.84
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 158475785) is (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CN(C)c1cc(-c2ncc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)ccn1.Cc1ccc(-c2nc(C)c3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.O=C(Nc1nc2ccc(F)cc2s1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is HGXJGRFGSFCBTI-WSCGBCTPSA-N. The full InChI is InChI=1S/C23H16F4N6OS.C21H22N8O.2C21H21N7O/c24-14-4-5-16-18(9-14)35-21(29-16)31-22(34)33-15-6-7-32(11-15)17-10-28-19(30-20(17)33)12-2-1-3-13(8-12)23(25,26)27;1-27(2)18-11-14(6-9-23-18)19-24-12-16-20(26-19)29(15-7-10-28(16)13-15)21(30)25-17-5-3-4-8-22-17;1-13-11-15(6-9-22-13)19-24-14(2)18-20(26-19)28(16-7-10-27(18)12-16)21(29)25-17-5-3-4-8-23-17;1-13-6-7-15(11-23-13)19-24-14(2)18-20(26-19)28(16-8-10-27(18)12-16)21(29)25-17-5-3-4-9-22-17/h1-5,8-10,15H,6-7,11H2,(H,29,31,34);3-6,8-9,11-12,15H,7,10,13H2,1-2H3,(H,22,25,30);3-6,8-9,11,16H,7,10,12H2,1-2H3,(H,23,25,29);3-7,9,11,16H,8,10,12H2,1-2H3,(H,22,25,29)/t2*15-;2*16-/m0000/s1.

What are the key properties of (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

(9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1677.84 g/mol, XLogP of 14.53, 9 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[2-(dimethylamino)-4-pyridinyl]-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(2-methyl-4-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-5-(6-methyl-3-pyridinyl)-N-pyridin-2-yl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158475785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).