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

C44H44BClN14O4 — CID 159434309

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159434309) has the molecular formula C44H44BClN14O4 and a molecular weight of 879.20 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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159434309
• Molecular Formula: C44H44BClN14O4
• Molecular Weight: 879.20 g/mol
• Exact Mass: 878.35
• 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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(Nc1cnccn1)N1c2nc(-c3ccc(C4CC4)nc3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C22H21N7O.C14H13ClN6O.C8H10BNO2/c30-22(27-20-12-23-8-9-24-20)29-16-7-10-28(13-16)19-6-5-18(26-21(19)29)15-3-4-17(25-11-15)14-1-2-14;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;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h3-6,8-9,11-12,14,16H,1-2,7,10,13H2,(H,24,27,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-6,11-12H,1-2H2/t16-;9-;/m00./s1
• InChIKey: LRJMFDYCWZZJFO-GBNWXFTMSA-N
• XLogP: 5.24
• TPSA: 214.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.20
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159434309) 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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3ccc(C4CC4)nc3)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.OB(O)c1ccc(C2CC2)nc1.

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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is LRJMFDYCWZZJFO-GBNWXFTMSA-N. The full InChI is InChI=1S/C22H21N7O.C14H13ClN6O.C8H10BNO2/c30-22(27-20-12-23-8-9-24-20)29-16-7-10-28(13-16)19-6-5-18(26-21(19)29)15-3-4-17(25-11-15)14-1-2-14;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;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h3-6,8-9,11-12,14,16H,1-2,7,10,13H2,(H,24,27,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-6,11-12H,1-2H2/t16-;9-;/m00./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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 879.20 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 14 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;(6-cyclopropyl-3-pyridinyl)boronic acid;(9S)-5-(6-cyclopropyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 159434309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).