8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C25H29F3N6O5 — CID 140824630

About 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824630) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 140824630
• Molecular Formula: C25H29F3N6O5
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@@H]3COC(C)(C)O3)n1)C1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N6O5/c1-14(25(26,27)28)29-22(35)17-7-8-18-21(30-17)34(15-9-10-33(18)11-15)23(36)32-19-5-4-6-20(31-19)37-12-16-13-38-24(2,3)39-16/h4-8,14-16H,9-13H2,1-3H3,(H,29,35)(H,31,32,36)/t14-,15?,16-/m1/s1
• InChIKey: HFLQCBYQIOKTIP-YTPLPTRZSA-N
• XLogP: 3.32
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824630) is 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@@H]3COC(C)(C)O3)n1)C1CCN2C1)C(F)(F)F.

What is the InChIKey of 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is HFLQCBYQIOKTIP-YTPLPTRZSA-N. The full InChI is InChI=1S/C25H29F3N6O5/c1-14(25(26,27)28)29-22(35)17-7-8-18-21(30-17)34(15-9-10-33(18)11-15)23(36)32-19-5-4-6-20(31-19)37-12-16-13-38-24(2,3)39-16/h4-8,14-16H,9-13H2,1-3H3,(H,29,35)(H,31,32,36)/t14-,15?,16-/m1/s1.

What are the key properties of 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 550.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).