(9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C90H82F5N27O10 — CID 158238040

About (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158238040) has the molecular formula C90H82F5N27O10 and a molecular weight of 1796.81 g/mol. Its IUPAC name is (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158238040
• Molecular Formula: C90H82F5N27O10
• Molecular Weight: 1796.81 g/mol
• Exact Mass: 1795.67
• IUPAC Name: (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CNc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(OC[C@@H](O)CO)ncn2)[C@H]2CCN3C2)ccn1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.O=C(Nc1cccnc1)N1c2nc(-c3cccc4c3OC(F)(F)O4)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C25H20F3N7O2.C23H25N7O4.C22H17F2N5O3.C20H20N8O/c1-14-31-12-20(37-14)16-5-8-30-22(11-16)33-24(36)35-17-6-9-34(13-17)19-3-2-18(32-23(19)35)15-4-7-29-21(10-15)25(26,27)28;1-14-8-15(4-6-24-14)18-2-3-19-22(27-18)30(16-5-7-29(19)10-16)23(33)28-20-9-21(26-13-25-20)34-12-17(32)11-31;23-22(24)31-18-5-1-4-15(19(18)32-22)16-6-7-17-20(27-16)29(14-8-10-28(17)12-14)21(30)26-13-3-2-9-25-11-13;1-21-17-5-2-13(10-24-17)15-3-4-16-19(25-15)28(14-6-9-27(16)12-14)20(29)26-18-11-22-7-8-23-18/h2-5,7-8,10-12,17H,6,9,13H2,1H3,(H,30,33,36);2-4,6,8-9,13,16-17,31-32H,5,7,10-12H2,1H3,(H,25,26,28,33);1-7,9,11,14H,8,10,12H2,(H,26,30);2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,21,24)(H,23,26,29)/t17-;16-,17-;2*14-/m0000/s1
• InChIKey: GFFBAFAGAFYXQA-PBPWMSLOSA-N
• XLogP: 13.46
• TPSA: 416.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.81
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158238040) is (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CNc1ccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(OC[C@@H](O)CO)ncn2)[C@H]2CCN3C2)ccn1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(-c5ccnc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.O=C(Nc1cccnc1)N1c2nc(-c3cccc4c3OC(F)(F)O4)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is GFFBAFAGAFYXQA-PBPWMSLOSA-N. The full InChI is InChI=1S/C25H20F3N7O2.C23H25N7O4.C22H17F2N5O3.C20H20N8O/c1-14-31-12-20(37-14)16-5-8-30-22(11-16)33-24(36)35-17-6-9-34(13-17)19-3-2-18(32-23(19)35)15-4-7-29-21(10-15)25(26,27)28;1-14-8-15(4-6-24-14)18-2-3-19-22(27-18)30(16-5-7-29(19)10-16)23(33)28-20-9-21(26-13-25-20)34-12-17(32)11-31;23-22(24)31-18-5-1-4-15(19(18)32-22)16-6-7-17-20(27-16)29(14-8-10-28(17)12-14)21(30)26-13-3-2-9-25-11-13;1-21-17-5-2-13(10-24-17)15-3-4-16-19(25-15)28(14-6-9-27(16)12-14)20(29)26-18-11-22-7-8-23-18/h2-5,7-8,10-12,17H,6,9,13H2,1H3,(H,30,33,36);2-4,6,8-9,13,16-17,31-32H,5,7,10-12H2,1H3,(H,25,26,28,33);1-7,9,11,14H,8,10,12H2,(H,26,30);2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,21,24)(H,23,26,29)/t17-;16-,17-;2*14-/m0000/s1.

What are the key properties of (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1796.81 g/mol, XLogP of 13.46, 14 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-pyridin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(methylamino)-3-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158238040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).