(9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C48H50BF6N9O5 — CID 159815687

About (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

(9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 159815687) has the molecular formula C48H50BF6N9O5 and a molecular weight of 957.79 g/mol. Its IUPAC name is (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

• Compound Name: (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• PubChem CID: 159815687
• Molecular Formula: C48H50BF6N9O5
• Molecular Weight: 957.79 g/mol
• Exact Mass: 957.39
• IUPAC Name: (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Cc1cbc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)cc1.Cc1ccc(N)nc1
• InChI: InChI=1S/C21H22BF3N4O2.C21H20F3N3O3.C6H8N2/c1-12-3-6-18(22-10-12)27-20(31)29-14-7-8-28(11-14)16-5-4-15(26-19(16)29)17(30)9-13(2)21(23,24)25;1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-5-2-3-6(7)8-4-5/h3-6,10,13-14H,7-9,11H2,1-2H3,(H,27,31);2-8,13-14H,9-12H2,1H3;2-4H,1H3,(H2,7,8)/t2*13-,14-;/m00./s1
• InChIKey: NLOZIAALFYCTPT-GIBMSICVSA-N
• XLogP: 9.55
• TPSA: 167.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.79
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The IUPAC name of (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 159815687) is (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

What is the SMILES notation for (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The canonical SMILES for (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1)C(F)(F)F.Cc1cbc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)cc1.Cc1ccc(N)nc1.

What is the InChIKey of (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The InChIKey is NLOZIAALFYCTPT-GIBMSICVSA-N. The full InChI is InChI=1S/C21H22BF3N4O2.C21H20F3N3O3.C6H8N2/c1-12-3-6-18(22-10-12)27-20(31)29-14-7-8-28(11-14)16-5-4-15(26-19(16)29)17(30)9-13(2)21(23,24)25;1-13(21(22,23)24)11-18(28)16-7-8-17-19(25-16)27(14-9-10-26(17)12-14)20(29)30-15-5-3-2-4-6-15;1-5-2-3-6(7)8-4-5/h3-6,10,13-14H,7-9,11H2,1-2H3,(H,27,31);2-8,13-14H,9-12H2,1H3;2-4H,1H3,(H2,7,8)/t2*13-,14-;/m00./s1.

What are the key properties of (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

(9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 957.79 g/mol, XLogP of 9.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(5-methylborinin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-methylpyridin-2-amine;phenyl (9S)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 159815687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).