(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C42H44BClN14O4 — CID 159832929

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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159832929) has the molecular formula C42H44BClN14O4 and a molecular weight of 855.17 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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159832929
• Molecular Formula: C42H44BClN14O4
• Molecular Weight: 855.17 g/mol
• Exact Mass: 854.35
• 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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.CCc1cc(B(O)O)ccn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H21N7O.C14H13ClN6O.C7H10BNO2/c1-2-15-11-14(5-7-23-15)17-3-4-18-20(25-17)28(16-6-10-27(18)13-16)21(29)26-19-12-22-8-9-24-19;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;1-2-7-5-6(8(10)11)3-4-9-7/h3-5,7-9,11-12,16H,2,6,10,13H2,1H3,(H,24,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-5,10-11H,2H2,1H3/t16-;9-;/m00./s1
• InChIKey: NNROPDHXCKXQJJ-GBNWXFTMSA-N
• XLogP: 4.61
• TPSA: 214.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.17
LogP ≤ 5	4.61
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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159832929) 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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.CCc1cc(B(O)O)ccn1.O=C(Nc1cnccn1)N1c2nc(Cl)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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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 NNROPDHXCKXQJJ-GBNWXFTMSA-N. The full InChI is InChI=1S/C21H21N7O.C14H13ClN6O.C7H10BNO2/c1-2-15-11-14(5-7-23-15)17-3-4-18-20(25-17)28(16-6-10-27(18)13-16)21(29)26-19-12-22-8-9-24-19;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;1-2-7-5-6(8(10)11)3-4-9-7/h3-5,7-9,11-12,16H,2,6,10,13H2,1H3,(H,24,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-5,10-11H,2H2,1H3/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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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 855.17 g/mol, XLogP of 4.61, 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;(2-ethyl-4-pyridinyl)boronic acid;(9S)-5-(2-ethyl-4-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 159832929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).