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

C22H36F2N4O — CID 139457103

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

N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 139457103) has the molecular formula C22H36F2N4O and a molecular weight of 410.55 g/mol. Its IUPAC name is N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 139457103
• Molecular Formula: C22H36F2N4O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.29
• IUPAC Name: N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine
• SMILES: CN(CCN)Cc1nn2c(c1C1CCC3(CC1)COCC(C)(C)C3)CC(F)(F)C2
• InChI: InChI=1S/C22H36F2N4O/c1-20(2)12-21(15-29-14-20)6-4-16(5-7-21)19-17(11-27(3)9-8-25)26-28-13-22(23,24)10-18(19)28/h16H,4-15,25H2,1-3H3
• InChIKey: JDVVTQPMJDJEEB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 56.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine (CID 139457103) is N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine.

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

The canonical SMILES for N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1nn2c(c1C1CCC3(CC1)COCC(C)(C)C3)CC(F)(F)C2.

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

The InChIKey is JDVVTQPMJDJEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N4O/c1-20(2)12-21(15-29-14-20)6-4-16(5-7-21)19-17(11-27(3)9-8-25)26-28-13-22(23,24)10-18(19)28/h16H,4-15,25H2,1-3H3.

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

N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 410.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(4,4-dimethyl-2-oxaspiro[5.5]undecan-9-yl)-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 139457103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).