(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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate

(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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate (PubChem CID 157075281) has the molecular formula C42H40BClN14O8 and a molecular weight of 915.14 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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate.

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate
PubChem CID	157075281
Molecular Formula	C42H40BClN14O8
Molecular Weight	915.14 g/mol
Exact Mass	914.29
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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate
SMILES	COC(=O)c1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.COC(=O)c1cc(B(O)O)ccn1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChI	InChI=1S/C21H19N7O3.C14H13ClN6O.C7H8BNO4/c1-31-20(29)16-10-13(4-6-23-16)15-2-3-17-19(25-15)28(14-5-9-27(17)12-14)21(30)26-18-11-22-7-8-24-18;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;1-13-7(10)6-4-5(8(11)12)2-3-9-6/h2-4,6-8,10-11,14H,5,9,12H2,1H3,(H,24,26,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2-4,11-12H,1H3/t14-;9-;/m00./s1
InChIKey	ACXAXYXSFRJWJO-MPSYHLDTSA-N
XLogP	3.05
TPSA	267.34 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	6
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.14
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate?

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate (CID 157075281) 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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate.

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate?

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.COC(=O)c1cc(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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate?

The InChIKey is ACXAXYXSFRJWJO-MPSYHLDTSA-N. The full InChI is InChI=1S/C21H19N7O3.C14H13ClN6O.C7H8BNO4/c1-31-20(29)16-10-13(4-6-23-16)15-2-3-17-19(25-15)28(14-5-9-27(17)12-14)21(30)26-18-11-22-7-8-24-18;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;1-13-7(10)6-4-5(8(11)12)2-3-9-6/h2-4,6-8,10-11,14H,5,9,12H2,1H3,(H,24,26,30);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);2-4,11-12H,1H3/t14-;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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate?

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-methoxycarbonyl-4-pyridinyl)boronic acid;methyl 4-[(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 157075281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).