[(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride

C80H90Cl2F9N25O7 — CID 158821034

About [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride

[(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride (PubChem CID 158821034) has the molecular formula C80H90Cl2F9N25O7 and a molecular weight of 1755.66 g/mol. Its IUPAC name is [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride
• PubChem CID: 158821034
• Molecular Formula: C80H90Cl2F9N25O7
• Molecular Weight: 1755.66 g/mol
• Exact Mass: 1753.67
• IUPAC Name: [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)N2CCO[C@H](C)C2)[C@H]2CCN3C2)ccn1.Cl.Cl.O=C(Nc1ccccn1)N1c2nc(N3CC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H23F3N6O.C21H25N5O2.2C19H20F3N7O2.2ClH/c22-21(23,24)14-8-11-29(12-14)18-7-6-16-19(27-18)30(15-4-3-10-28(16)13-15)20(31)26-17-5-1-2-9-25-17;1-14-11-16(5-7-22-14)18-3-4-19-20(23-18)26(17-6-8-24(19)13-17)21(27)25-9-10-28-15(2)12-25;2*20-19(21,22)14-11-28(7-8-31-14)16-2-1-13-17(26-16)29(12-3-6-27(13)10-12)18(30)25-15-9-23-4-5-24-15;;/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31);3-5,7,11,15,17H,6,8-10,12-13H2,1-2H3;2*1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);2*1H/t14-,15-;15-,17+;2*12-,14-;;/m0100../s1
• InChIKey: OHPBKUPRHQHZLK-WERWNZNYSA-N
• XLogP: 11.96
• TPSA: 299.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.66
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride?

The IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride (CID 158821034) is [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride.

What is the SMILES notation for [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride?

The canonical SMILES for [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride is Cc1cc(-c2ccc3c(n2)N(C(=O)N2CCO[C@H](C)C2)[C@H]2CCN3C2)ccn1.Cl.Cl.O=C(Nc1ccccn1)N1c2nc(N3CC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCO[C@H](C(F)(F)F)C3)ccc2N2CC[C@H]1C2.

What is the InChIKey of [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride?

The InChIKey is OHPBKUPRHQHZLK-WERWNZNYSA-N. The full InChI is InChI=1S/C21H23F3N6O.C21H25N5O2.2C19H20F3N7O2.2ClH/c22-21(23,24)14-8-11-29(12-14)18-7-6-16-19(27-18)30(15-4-3-10-28(16)13-15)20(31)26-17-5-1-2-9-25-17;1-14-11-16(5-7-22-14)18-3-4-19-20(23-18)26(17-6-8-24(19)13-17)21(27)25-9-10-28-15(2)12-25;2*20-19(21,22)14-11-28(7-8-31-14)16-2-1-13-17(26-16)29(12-3-6-27(13)10-12)18(30)25-15-9-23-4-5-24-15;;/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31);3-5,7,11,15,17H,6,8-10,12-13H2,1-2H3;2*1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);2*1H/t14-,15-;15-,17+;2*12-,14-;;/m0100../s1.

What are the key properties of [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride?

[(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride has a molecular weight of 1755.66 g/mol, XLogP of 11.96, 7 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-methylmorpholin-4-yl]-[(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanone;bis((9S)-N-pyrazin-2-yl-5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;dihydrochloride is sourced from PubChem (CID 158821034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).