4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C52H60F6N12O7 — CID 158355798

About 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 158355798) has the molecular formula C52H60F6N12O7 and a molecular weight of 1079.12 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• PubChem CID: 158355798
• Molecular Formula: C52H60F6N12O7
• Molecular Weight: 1079.12 g/mol
• Exact Mass: 1078.46
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
• SMILES: CN(C)CCOc1ccnc(N)c1.CN(C)CCOc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1
• InChI: InChI=1S/C23H27F3N6O3.C20H18F3N3O3.C9H15N3O/c1-30(2)11-12-35-16-6-9-27-20(13-16)29-22(34)32-15-7-10-31(14-15)18-4-3-17(28-21(18)32)19(33)5-8-23(24,25)26;21-20(22,23)10-8-17(27)15-6-7-16-18(24-15)26(13-9-11-25(16)12-13)19(28)29-14-4-2-1-3-5-14;1-12(2)5-6-13-8-3-4-11-9(10)7-8/h3-4,6,9,13,15H,5,7-8,10-12,14H2,1-2H3,(H,27,29,34);1-7,13H,8-12H2;3-4,7H,5-6H2,1-2H3,(H2,10,11)/t15-;13-;/m00./s1
• InChIKey: GSWBKTGQFLIPCW-XCRQIHEVSA-N
• XLogP: 8.38
• TPSA: 205.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.12
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 158355798) is 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CN(C)CCOc1ccnc(N)c1.CN(C)CCOc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Oc1ccccc1)[C@H]1CCN2C1.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

The InChIKey is GSWBKTGQFLIPCW-XCRQIHEVSA-N. The full InChI is InChI=1S/C23H27F3N6O3.C20H18F3N3O3.C9H15N3O/c1-30(2)11-12-35-16-6-9-27-20(13-16)29-22(34)32-15-7-10-31(14-15)18-4-3-17(28-21(18)32)19(33)5-8-23(24,25)26;21-20(22,23)10-8-17(27)15-6-7-16-18(24-15)26(13-9-11-25(16)12-13)19(28)29-14-4-2-1-3-5-14;1-12(2)5-6-13-8-3-4-11-9(10)7-8/h3-4,6,9,13,15H,5,7-8,10-12,14H2,1-2H3,(H,27,29,34);1-7,13H,8-12H2;3-4,7H,5-6H2,1-2H3,(H2,10,11)/t15-;13-;/m00./s1.

What are the key properties of 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?

4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 1079.12 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]pyridin-2-amine;(9S)-N-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl (9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 158355798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).