(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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

C40H43ClF6N12O4 — CID 158232867

About (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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 158232867) has the molecular formula C40H43ClF6N12O4 and a molecular weight of 905.30 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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: 158232867
• Molecular Formula: C40H43ClF6N12O4
• Molecular Weight: 905.30 g/mol
• Exact Mass: 904.31
• IUPAC Name: (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCOC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H21F3N6O2.C15H14ClN5O.C5H8F3NO/c21-20(22,23)15-12-28(9-10-31-15)17-5-4-14-18(26-17)29(13-6-8-27(14)11-13)19(30)25-16-3-1-2-7-24-16;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13;6-5(7,8)4-3-9-1-2-10-4/h1-5,7,13,15H,6,8-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t13-,15?;10-;/m00./s1
• InChIKey: GEPGPADGPMCURH-NNRNMOIOSA-N
• XLogP: 6.17
• TPSA: 156.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.30
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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 158232867) is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCOC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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 GEPGPADGPMCURH-NNRNMOIOSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C15H14ClN5O.C5H8F3NO/c21-20(22,23)15-12-28(9-10-31-15)17-5-4-14-18(26-17)29(13-6-8-27(14)11-13)19(30)25-16-3-1-2-7-24-16;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13;6-5(7,8)4-3-9-1-2-10-4/h1-5,7,13,15H,6,8-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t13-,15?;10-;/m00./s1.

What are the key properties of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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 905.30 g/mol, XLogP of 6.17, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[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 158232867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).