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

C38H41ClF6N14O2 — CID 158802112

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

(9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine (PubChem CID 158802112) has the molecular formula C38H41ClF6N14O2 and a molecular weight of 875.28 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine
• PubChem CID: 158802112
• Molecular Formula: C38H41ClF6N14O2
• Molecular Weight: 875.28 g/mol
• Exact Mass: 874.31
• IUPAC Name: (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine
• SMILES: FC(F)(F)[C@H]1CCCN1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCC[C@@H]3C(F)(F)F)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C19H20F3N7O.C14H13ClN6O.C5H8F3N/c20-19(21,22)14-2-1-8-28(14)16-4-3-13-17(26-16)29(12-5-9-27(13)11-12)18(30)25-15-10-23-6-7-24-15;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;6-5(7,8)4-2-1-3-9-4/h3-4,6-7,10,12,14H,1-2,5,8-9,11H2,(H,24,25,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);4,9H,1-3H2/t12-,14+;9-;4-/m001/s1
• InChIKey: ITPPOEJRFDCYOT-ZCAJZJTESA-N
• XLogP: 6.49
• TPSA: 163.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.28
LogP ≤ 5	6.49
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-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine?

The IUPAC name of (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine (CID 158802112) is (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine.

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

The canonical SMILES for (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine is FC(F)(F)[C@H]1CCCN1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCC[C@@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine?

The InChIKey is ITPPOEJRFDCYOT-ZCAJZJTESA-N. The full InChI is InChI=1S/C19H20F3N7O.C14H13ClN6O.C5H8F3N/c20-19(21,22)14-2-1-8-28(14)16-4-3-13-17(26-16)29(12-5-9-27(13)11-12)18(30)25-15-10-23-6-7-24-15;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;6-5(7,8)4-2-1-3-9-4/h3-4,6-7,10,12,14H,1-2,5,8-9,11H2,(H,24,25,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);4,9H,1-3H2/t12-,14+;9-;4-/m001/s1.

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

(9S)-5-chloro-N-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 875.28 g/mol, XLogP of 6.49, 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-pyrazin-2-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)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 158802112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).