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

C21H34F2N4O — CID 139456622

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

N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456622) has the molecular formula C21H34F2N4O and a molecular weight of 396.53 g/mol. Its IUPAC name is N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456622
• Molecular Formula: C21H34F2N4O
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.27
• IUPAC Name: N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1nn2c(c1C1CCC3(CCCOC3)CC1)CC(F)(F)C2
• InChI: InChI=1S/C21H34F2N4O/c1-24-9-10-26(2)13-17-19(18-12-21(22,23)14-27(18)25-17)16-4-7-20(8-5-16)6-3-11-28-15-20/h16,24H,3-15H2,1-2H3
• InChIKey: HNUHWRALADZQHW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456622) is N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1nn2c(c1C1CCC3(CCCOC3)CC1)CC(F)(F)C2.

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

The InChIKey is HNUHWRALADZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N4O/c1-24-9-10-26(2)13-17-19(18-12-21(22,23)14-27(18)25-17)16-4-7-20(8-5-16)6-3-11-28-15-20/h16,24H,3-15H2,1-2H3.

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

N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 396.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139456622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).