4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one

C26H28F3N5O2 — CID 145064531

IUPAC4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2ccc4nc(C(F)(F)F)cn4n2)C3)ccc2c1COC2=O
InChIInChI=1S/C26H28F3N5O2/c1-17-18(2-3-19-20(17)15-36-24(19)35)6-10-32-11-7-25(8-12-32)9-13-33(16-25)23-5-4-22-30-21(26(27,28)29)14-34(22)31-23/h2-5,14H,6-13,15-16H2,1H3
InChIKeyJPBLLXTZWNMEIC-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.26
Rot. Bonds4

About 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 145064531) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID145064531
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2ccc4nc(C(F)(F)F)cn4n2)C3)ccc2c1COC2=O
InChIInChI=1S/C26H28F3N5O2/c1-17-18(2-3-19-20(17)15-36-24(19)35)6-10-32-11-7-25(8-12-32)9-13-33(16-25)23-5-4-22-30-21(26(27,28)29)14-34(22)31-23/h2-5,14H,6-13,15-16H2,1H3
InChIKeyJPBLLXTZWNMEIC-UHFFFAOYSA-N
XLogP4.26
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 145064511
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 144785639
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3H-2-benzofuran-1-one
CID 130388379
6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine
CID 144785645
5-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549297
4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 134549279
4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549266
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
5-[(1R)-1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466213
4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
CID 130388380
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 145069650
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one (CID 145064531) is 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCC3(CC2)CCN(c2ccc4nc(C(F)(F)F)cn4n2)C3)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is JPBLLXTZWNMEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-17-18(2-3-19-20(17)15-36-24(19)35)6-10-32-11-7-25(8-12-32)9-13-33(16-25)23-5-4-22-30-21(26(27,28)29)14-34(22)31-23/h2-5,14H,6-13,15-16H2,1H3.
What are the key properties of 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 499.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 145064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).