2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one

C27H37F2N5O — CID 139451510

IUPAC2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CC(F)(F)C2
InChIInChI=1S/C27H37F2N5O/c1-30-13-15-32(2)18-22-24(23-16-27(28,29)19-34(23)31-22)21-8-10-26(11-9-21)12-14-33(25(26)35)17-20-6-4-3-5-7-20/h3-7,21,30H,8-19H2,1-2H3
InChIKeyKNBIVKJOUZJOOG-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.80
Rot. Bonds8

About 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one

2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one (PubChem CID 139451510) has the molecular formula C27H37F2N5O and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
PubChem CID139451510
Molecular FormulaC27H37F2N5O
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Name2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one
SMILESCNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CC(F)(F)C2
InChIInChI=1S/C27H37F2N5O/c1-30-13-15-32(2)18-22-24(23-16-27(28,29)19-34(23)31-22)21-8-10-26(11-9-21)12-14-33(25(26)35)17-20-6-4-3-5-7-20/h3-7,21,30H,8-19H2,1-2H3
InChIKeyKNBIVKJOUZJOOG-UHFFFAOYSA-N
XLogP3.80
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one (CID 139451510) is 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one is CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCN(Cc1ccccc1)C3=O)CC(F)(F)C2.
What is the InChIKey of 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is KNBIVKJOUZJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O/c1-30-13-15-32(2)18-22-24(23-16-27(28,29)19-34(23)31-22)21-8-10-26(11-9-21)12-14-33(25(26)35)17-20-6-4-3-5-7-20/h3-7,21,30H,8-19H2,1-2H3.
What are the key properties of 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one?
2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 485.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[5,5-difluoro-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 139451510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).