(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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine

C40H43ClF6N12O2 — CID 160545934

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine

(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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine (PubChem CID 160545934) has the molecular formula C40H43ClF6N12O2 and a molecular weight of 873.31 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine.

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine
• PubChem CID: 160545934
• Molecular Formula: C40H43ClF6N12O2
• Molecular Weight: 873.31 g/mol
• Exact Mass: 872.32
• 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine
• SMILES: FC(F)(F)[C@@H]1CCCN1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H21F3N6O.C15H14ClN5O.C5H8F3N/c21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16;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)4-2-1-3-9-4/h1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t13-,15-;10-;4-/m000/s1
• InChIKey: QXKUQOIFJRIDAO-OMBLYWGJSA-N
• XLogP: 7.70
• TPSA: 137.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.31
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine?

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine (CID 160545934) 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine.

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine?

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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine is FC(F)(F)[C@@H]1CCCN1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine?

The InChIKey is QXKUQOIFJRIDAO-OMBLYWGJSA-N. The full InChI is InChI=1S/C20H21F3N6O.C15H14ClN5O.C5H8F3N/c21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16;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)4-2-1-3-9-4/h1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t13-,15-;10-;4-/m000/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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine?

(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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 873.31 g/mol, XLogP of 7.70, 3 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 160545934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).