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

C36H42BClN16O4S2 — CID 157456674

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

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (PubChem CID 157456674) has the molecular formula C36H42BClN16O4S2 and a molecular weight of 873.24 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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• PubChem CID: 157456674
• Molecular Formula: C36H42BClN16O4S2
• Molecular Weight: 873.24 g/mol
• Exact Mass: 872.28
• 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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane
• SMILES: Cn1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cn1cc(B(O)O)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.S.S
• InChI: InChI=1S/C18H18N8O.C14H13ClN6O.C4H7BN2O2.2H2S/c1-24-10-12(8-21-24)14-2-3-15-17(22-14)26(13-4-7-25(15)11-13)18(27)23-16-9-19-5-6-20-16;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;1-7-3-4(2-6-7)5(8)9;;/h2-3,5-6,8-10,13H,4,7,11H2,1H3,(H,20,23,27);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2-3,8-9H,1H3;2*1H2/t13-;9-;;;/m00.../s1
• InChIKey: BTKZVNNRKJMVIU-YWIVEBKLSA-N
• XLogP: 2.38
• TPSA: 224.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.24
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane (CID 157456674) 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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane.

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

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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is Cn1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cn1.Cn1cc(B(O)O)cn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.S.S.

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

The InChIKey is BTKZVNNRKJMVIU-YWIVEBKLSA-N. The full InChI is InChI=1S/C18H18N8O.C14H13ClN6O.C4H7BN2O2.2H2S/c1-24-10-12(8-21-24)14-2-3-15-17(22-14)26(13-4-7-25(15)11-13)18(27)23-16-9-19-5-6-20-16;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;1-7-3-4(2-6-7)5(8)9;;/h2-3,5-6,8-10,13H,4,7,11H2,1H3,(H,20,23,27);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2-3,8-9H,1H3;2*1H2/t13-;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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane has a molecular weight of 873.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 16 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;(1-methylpyrazol-4-yl)boronic acid;(9S)-5-(1-methylpyrazol-4-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;sulfane is sourced from PubChem (CID 157456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).