(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride

C35H36ClF6N13O5 — CID 157352772

About (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride

(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 157352772) has the molecular formula C35H36ClF6N13O5 and a molecular weight of 868.20 g/mol. Its IUPAC name is (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

• Compound Name: (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride
• PubChem CID: 157352772
• Molecular Formula: C35H36ClF6N13O5
• Molecular Weight: 868.20 g/mol
• Exact Mass: 867.26
• IUPAC Name: (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride
• SMILES: Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C18H17F3N6O2.C15H14N6O3.C2H4F3N.ClH/c19-18(20,21)5-3-14(28)12-1-2-13-16(24-12)27(11-4-8-26(13)10-11)17(29)25-15-9-22-6-7-23-15;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;3-2(4,5)1-6;/h1-2,6-7,9,11H,3-5,8,10H2,(H,23,25,29);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);1,6H2;1H/t11-;9-;;/m00../s1
• InChIKey: BUFBWSAGGGUSAR-CQJXHOHMSA-N
• XLogP: 5.16
• TPSA: 228.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.20
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride?

The IUPAC name of (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride (CID 157352772) is (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride.

What is the SMILES notation for (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride?

The canonical SMILES for (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride is Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride?

The InChIKey is BUFBWSAGGGUSAR-CQJXHOHMSA-N. The full InChI is InChI=1S/C18H17F3N6O2.C15H14N6O3.C2H4F3N.ClH/c19-18(20,21)5-3-14(28)12-1-2-13-16(24-12)27(11-4-8-26(13)10-11)17(29)25-15-9-22-6-7-23-15;22-14(23)10-1-2-11-13(18-10)21(9-3-6-20(11)8-9)15(24)19-12-7-16-4-5-17-12;3-2(4,5)1-6;/h1-2,6-7,9,11H,3-5,8,10H2,(H,23,25,29);1-2,4-5,7,9H,3,6,8H2,(H,22,23)(H,17,19,24);1,6H2;1H/t11-;9-;;/m00../s1.

What are the key properties of (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride?

(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 868.20 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 157352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).