(9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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

C39H41F6N11O5 — CID 157307630

About (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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

(9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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 (PubChem CID 157307630) has the molecular formula C39H41F6N11O5 and a molecular weight of 857.82 g/mol. Its IUPAC name is (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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.

Molecular Properties

• Compound Name: (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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
• PubChem CID: 157307630
• Molecular Formula: C39H41F6N11O5
• Molecular Weight: 857.82 g/mol
• Exact Mass: 857.32
• IUPAC Name: (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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
• SMILES: Cc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cc1cc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.NCC(F)(F)F
• InChI: InChI=1S/C20H20F3N5O2.C17H17N5O3.C2H4F3N/c1-12-10-14(15(29)5-7-20(21,22)23)25-18-17(12)27-9-6-13(11-27)28(18)19(30)26-16-4-2-3-8-24-16;1-10-8-12(16(23)24)19-15-14(10)21-7-5-11(9-21)22(15)17(25)20-13-4-2-3-6-18-13;3-2(4,5)1-6/h2-4,8,10,13H,5-7,9,11H2,1H3,(H,24,26,30);2-4,6,8,11H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);1,6H2/t13-;11-;/m00./s1
• InChIKey: BCRBZKJVWRJKMM-AACOUGHBSA-N
• XLogP: 6.56
• 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	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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?

The IUPAC name of (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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 (CID 157307630) is (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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.

What is the SMILES notation for (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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?

The canonical SMILES for (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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 is Cc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cc1cc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.NCC(F)(F)F.

What is the InChIKey of (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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?

The InChIKey is BCRBZKJVWRJKMM-AACOUGHBSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C17H17N5O3.C2H4F3N/c1-12-10-14(15(29)5-7-20(21,22)23)25-18-17(12)27-9-6-13(11-27)28(18)19(30)26-16-4-2-3-8-24-16;1-10-8-12(16(23)24)19-15-14(10)21-7-5-11(9-21)22(15)17(25)20-13-4-2-3-6-18-13;3-2(4,5)1-6/h2-4,8,10,13H,5-7,9,11H2,1H3,(H,24,26,30);2-4,6,8,11H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);1,6H2/t13-;11-;/m00./s1.

What are the key properties of (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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?

(9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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 has a molecular weight of 857.82 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-3-methyl-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methyl-N-pyridin-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 is sourced from PubChem (CID 157307630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).