8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane

C31H41F3N6O4 — CID 145084278

About 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane

8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane (PubChem CID 145084278) has the molecular formula C31H41F3N6O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane.

Molecular Properties

• Compound Name: 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane
• PubChem CID: 145084278
• Molecular Formula: C31H41F3N6O4
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.31
• IUPAC Name: 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane
• SMILES: CC.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)C1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C29H35F3N6O4.C2H6/c1-18(29(30,31)32)34-26(39)22-7-8-23-25(35-22)38(20-10-14-37(23)16-20)27(40)36-24-15-19(9-13-33-24)5-6-21-17-41-28(42-21)11-3-2-4-12-28;1-2/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40);1-2H3/t18-,20?,21?;/m1./s1
• InChIKey: UQHDUXFAEQSWKA-YKZSEGQYSA-N
• XLogP: 5.82
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane?

The IUPAC name of 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane (CID 145084278) is 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane.

What is the SMILES notation for 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane?

The canonical SMILES for 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane is CC.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)C1CCN2C1)C(F)(F)F.

What is the InChIKey of 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane?

The InChIKey is UQHDUXFAEQSWKA-YKZSEGQYSA-N. The full InChI is InChI=1S/C29H35F3N6O4.C2H6/c1-18(29(30,31)32)34-26(39)22-7-8-23-25(35-22)38(20-10-14-37(23)16-20)27(40)36-24-15-19(9-13-33-24)5-6-21-17-41-28(42-21)11-3-2-4-12-28;1-2/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40);1-2H3/t18-,20?,21?;/m1./s1.

What are the key properties of 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane?

8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane has a molecular weight of 618.70 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-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;ethane is sourced from PubChem (CID 145084278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).