(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine

C39H41F6N11O5 — CID 158130435

About (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine (PubChem CID 158130435) has the molecular formula C39H41F6N11O5 and a molecular weight of 857.82 g/mol. Its IUPAC name is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine
• PubChem CID: 158130435
• Molecular Formula: C39H41F6N11O5
• Molecular Weight: 857.82 g/mol
• Exact Mass: 857.32
• IUPAC Name: (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine
• SMILES: NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
• InChI: InChI=1S/C20H20F3N5O2.C17H17N5O3.C2H4F3N/c21-20(22,23)9-8-16(29)14-6-7-15-18(25-14)28(13-4-3-11-27(15)12-13)19(30)26-17-5-1-2-10-24-17;23-16(24)12-6-7-13-15(19-12)22(11-4-3-9-21(13)10-11)17(25)20-14-5-1-2-8-18-14;3-2(4,5)1-6/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,24,26,30);1-2,5-8,11H,3-4,9-10H2,(H,23,24)(H,18,20,25);1,6H2/t13-;11-;/m00./s1
• InChIKey: FSSAVHIARDMWRX-AACOUGHBSA-N
• XLogP: 6.73
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.82
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine (CID 158130435) is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine.

What is the SMILES notation for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The canonical SMILES for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine is NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.

What is the InChIKey of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The InChIKey is FSSAVHIARDMWRX-AACOUGHBSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C17H17N5O3.C2H4F3N/c21-20(22,23)9-8-16(29)14-6-7-15-18(25-14)28(13-4-3-11-27(15)12-13)19(30)26-17-5-1-2-10-24-17;23-16(24)12-6-7-13-15(19-12)22(11-4-3-9-21(13)10-11)17(25)20-14-5-1-2-8-18-14;3-2(4,5)1-6/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,24,26,30);1-2,5-8,11H,3-4,9-10H2,(H,23,24)(H,18,20,25);1,6H2/t13-;11-;/m00./s1.

What are the key properties of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine has a molecular weight of 857.82 g/mol, XLogP of 6.73, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 158130435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).