(9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine

C57H61ClF9N21O6 — CID 158631546

About (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine

(9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine (PubChem CID 158631546) has the molecular formula C57H61ClF9N21O6 and a molecular weight of 1342.69 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine
• PubChem CID: 158631546
• Molecular Formula: C57H61ClF9N21O6
• Molecular Weight: 1342.69 g/mol
• Exact Mass: 1341.47
• IUPAC Name: (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine
• SMILES: FC(F)(F)C1CNCCO1.O=C(Nc1ccncn1)N1c2nc(Cl)ccc2N2CC[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/2C19H20F3N7O2.C14H13ClN6O.C5H8F3NO/c2*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;15-11-2-1-10-13(18-11)21(9-4-6-20(10)7-9)14(22)19-12-3-5-16-8-17-12;6-5(7,8)4-3-9-1-2-10-4/h2*1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);1-3,5,8-9H,4,6-7H2,(H,16,17,19,22);4,9H,1-3H2/t12-,14+;12-,14-;9-;/m000./s1
• InChIKey: HZGJUWPRYWPZEP-UAWZFMSQSA-N
• XLogP: 7.23
• TPSA: 268.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.69
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine?

The IUPAC name of (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine (CID 158631546) is (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine.

What is the SMILES notation for (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine?

The canonical SMILES for (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine is FC(F)(F)C1CNCCO1.O=C(Nc1ccncn1)N1c2nc(Cl)ccc2N2CC[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 (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine?

The InChIKey is HZGJUWPRYWPZEP-UAWZFMSQSA-N. The full InChI is InChI=1S/2C19H20F3N7O2.C14H13ClN6O.C5H8F3NO/c2*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;15-11-2-1-10-13(18-11)21(9-4-6-20(10)7-9)14(22)19-12-3-5-16-8-17-12;6-5(7,8)4-3-9-1-2-10-4/h2*1-2,4-5,9,12,14H,3,6-8,10-11H2,(H,24,25,30);1-3,5,8-9H,4,6-7H2,(H,16,17,19,22);4,9H,1-3H2/t12-,14+;12-,14-;9-;/m000./s1.

What are the key properties of (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine?

(9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine has a molecular weight of 1342.69 g/mol, XLogP of 7.23, 5 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(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;2-(trifluoromethyl)morpholine is sourced from PubChem (CID 158631546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).