N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C22H36F2N4O — CID 139456547

About N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456547) has the molecular formula C22H36F2N4O and a molecular weight of 410.55 g/mol. Its IUPAC name is N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456547
• Molecular Formula: C22H36F2N4O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.29
• IUPAC Name: N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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(CC1)CC(C)(C)CO3)CC(F)(F)C2
• InChI: InChI=1S/C22H36F2N4O/c1-20(2)13-21(29-15-20)7-5-16(6-8-21)19-17(12-27(4)10-9-25-3)26-28-14-22(23,24)11-18(19)28/h16,25H,5-15H2,1-4H3
• InChIKey: RZSXWJNSVOIFLX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456547) is N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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(CC1)CC(C)(C)CO3)CC(F)(F)C2.

What is the InChIKey of N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is RZSXWJNSVOIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N4O/c1-20(2)13-21(29-15-20)7-5-16(6-8-21)19-17(12-27(4)10-9-25-3)26-28-14-22(23,24)11-18(19)28/h16,25H,5-15H2,1-4H3.

What are the key properties of N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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 410.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-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 139456547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).