N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C23H38F2N4O — CID 139456722

About N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456722) has the molecular formula C23H38F2N4O and a molecular weight of 424.58 g/mol. Its IUPAC name is N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456722
• Molecular Formula: C23H38F2N4O
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.30
• IUPAC Name: N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1nn2c(c1C1CCC3(CCCC(C)(C)O3)CC1)CC(F)(F)C2
• InChI: InChI=1S/C23H38F2N4O/c1-21(2)8-5-9-22(30-21)10-6-17(7-11-22)20-18(15-28(4)13-12-26-3)27-29-16-23(24,25)14-19(20)29/h17,26H,5-16H2,1-4H3
• InChIKey: CPMNTJSIXXYOKQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456722) is N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1nn2c(c1C1CCC3(CCCC(C)(C)O3)CC1)CC(F)(F)C2.

What is the InChIKey of N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is CPMNTJSIXXYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2N4O/c1-21(2)8-5-9-22(30-21)10-6-17(7-11-22)20-18(15-28(4)13-12-26-3)27-29-16-23(24,25)14-19(20)29/h17,26H,5-16H2,1-4H3.

What are the key properties of N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 424.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(2,2-dimethyl-1-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139456722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).