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

C39H42ClF6N11O7 — CID 159057987

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

(9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride (PubChem CID 159057987) has the molecular formula C39H42ClF6N11O7 and a molecular weight of 926.28 g/mol. Its IUPAC name is (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride.

Molecular Properties

• Compound Name: (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride
• PubChem CID: 159057987
• Molecular Formula: C39H42ClF6N11O7
• Molecular Weight: 926.28 g/mol
• Exact Mass: 925.29
• IUPAC Name: (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride
• SMILES: COc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.COc1cc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cl.NCC(F)(F)F
• InChI: InChI=1S/C20H20F3N5O3.C17H17N5O4.C2H4F3N.ClH/c1-31-15-10-13(14(29)5-7-20(21,22)23)25-18-17(15)27-9-6-12(11-27)28(18)19(30)26-16-4-2-3-8-24-16;1-26-12-8-11(16(23)24)19-15-14(12)21-7-5-10(9-21)22(15)17(25)20-13-4-2-3-6-18-13;3-2(4,5)1-6;/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,26,30);2-4,6,8,10H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);1,6H2;1H/t12-;10-;;/m00../s1
• InChIKey: SYGDWICJAPXBQO-GVOXGFDXSA-N
• XLogP: 6.38
• TPSA: 221.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.28
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride (CID 159057987) is (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride.

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

The canonical SMILES for (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride is COc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.COc1cc(C(=O)O)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.Cl.NCC(F)(F)F.

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

The InChIKey is SYGDWICJAPXBQO-GVOXGFDXSA-N. The full InChI is InChI=1S/C20H20F3N5O3.C17H17N5O4.C2H4F3N.ClH/c1-31-15-10-13(14(29)5-7-20(21,22)23)25-18-17(15)27-9-6-12(11-27)28(18)19(30)26-16-4-2-3-8-24-16;1-26-12-8-11(16(23)24)19-15-14(12)21-7-5-10(9-21)22(15)17(25)20-13-4-2-3-6-18-13;3-2(4,5)1-6;/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,26,30);2-4,6,8,10H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);1,6H2;1H/t12-;10-;;/m00../s1.

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

(9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride has a molecular weight of 926.28 g/mol, XLogP of 6.38, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-3-methoxy-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-3-methoxy-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;hydrochloride is sourced from PubChem (CID 159057987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).