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

C₄₀H₄₃ClF₆N₁₂O₃ — CID 158837495

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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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 158837495) has the molecular formula C₄₀H₄₃ClF₆N₁₂O₃ and a molecular weight of 889.31 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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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: 158837495
• Molecular Formula: C₄₀H₄₃ClF₆N₁₂O₃
• Molecular Weight: 889.31 g/mol
• Exact Mass: 888.32
• 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;(9R)-9-hydroxy-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@@]1(O)C2
• InChI: InChI=1S/C20H21F3N6O2.C15H14ClN5O.C5H8F3N/c21-20(22,23)14-4-3-10-28(14)16-7-6-13-17(26-16)29(19(31)8-11-27(13)12-19)18(30)25-15-5-1-2-9-24-15;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/h1-2,5-7,9,14,31H,3-4,8,10-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t14-,19+;10-;4-/m000/s1
• InChIKey: IXUZXNLWZOJNOH-PGQZEYCWSA-N
• XLogP: 7.02
• TPSA: 158.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.31
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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 158837495) 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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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@@]1(O)C2.

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;(9R)-9-hydroxy-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 IXUZXNLWZOJNOH-PGQZEYCWSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C15H14ClN5O.C5H8F3N/c21-20(22,23)14-4-3-10-28(14)16-7-6-13-17(26-16)29(19(31)8-11-27(13)12-19)18(30)25-15-5-1-2-9-24-15;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/h1-2,5-7,9,14,31H,3-4,8,10-12H2,(H,24,25,30);1-5,7,10H,6,8-9H2,(H,17,19,22);4,9H,1-3H2/t14-,19+;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;(9R)-9-hydroxy-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;(9R)-9-hydroxy-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 889.31 g/mol, XLogP of 7.02, 3 rotatable bonds, 4 hydrogen bond donors, and 11 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;(9R)-9-hydroxy-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 158837495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158837495 — identifiers, structure, computed properties (public domain)

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