8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

C₂₆H₃₄F₂N₆O₃ — CID 155922076

About 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one

8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922076) has the molecular formula C₂₆H₃₄F₂N₆O₃ and a molecular weight of 516.59 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922076
• Molecular Formula: C₂₆H₃₄F₂N₆O₃
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.27
• IUPAC Name: 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CC(F)F)CC3)c1
• InChI: InChI=1S/C26H34F2N6O3/c1-36-20-5-3-4-18(12-20)15-34-25(35)33(17-26(34)8-10-32(11-9-26)16-22(27)28)23-7-6-21(24(31-23)37-2)19-13-29-30-14-19/h3-7,12,19,22,29-30H,8-11,13-17H2,1-2H3
• InChIKey: MBIOQIXZMNADLU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922076) is 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CC(F)F)CC3)c1.

What is the InChIKey of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is MBIOQIXZMNADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-36-20-5-3-4-18(12-20)15-34-25(35)33(17-26(34)8-10-32(11-9-26)16-22(27)28)23-7-6-21(24(31-23)37-2)19-13-29-30-14-19/h3-7,12,19,22,29-30H,8-11,13-17H2,1-2H3.

What are the key properties of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?

8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 516.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922076 — identifiers, structure, computed properties (public domain)

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