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

C29H35F3N6O4 — CID 140824763

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

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 (PubChem CID 140824763) has the molecular formula C29H35F3N6O4 and a molecular weight of 588.63 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.

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
• PubChem CID: 140824763
• Molecular Formula: C29H35F3N6O4
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.27
• 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
• SMILES: C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)C1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C29H35F3N6O4/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/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40)/t18-,20?,21?/m1/s1
• InChIKey: NXWYKFIDOVXDNP-KMFTYDHNSA-N
• XLogP: 4.80
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	4.80
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?

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 (CID 140824763) 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.

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?

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 is 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?

The InChIKey is NXWYKFIDOVXDNP-KMFTYDHNSA-N. The full InChI is InChI=1S/C29H35F3N6O4/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/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40)/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?

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 has a molecular weight of 588.63 g/mol, XLogP of 4.80, 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 is sourced from PubChem (CID 140824763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).