N'-[[3-(3,3-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

C46H76F4N8O2 — CID 158616916

About N'-[[3-(3,3-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-(3,3-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 158616916) has the molecular formula C46H76F4N8O2 and a molecular weight of 849.16 g/mol. Its IUPAC name is N'-[[3-(3,3-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-(3,3-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: 158616916
• Molecular Formula: C46H76F4N8O2
• Molecular Weight: 849.16 g/mol
• Exact Mass: 848.60
• IUPAC Name: N'-[[3-(3,3-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(CC1)CCC(C)(C)CO3)CC(F)(F)C2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCC(C)(C)CO3)CC(F)(F)C2
• InChI: InChI=1S/2C23H38F2N4O/c2*1-21(2)9-10-22(30-16-21)7-5-17(6-8-22)20-18(14-28(4)12-11-26-3)27-29-15-23(24,25)13-19(20)29/h2*17,26H,5-16H2,1-4H3
• InChIKey: HXMVDXWJPPHLGZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 84.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.16
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3,3-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-(3,3-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 158616916) is N'-[[3-(3,3-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-(3,3-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-(3,3-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(CC1)CCC(C)(C)CO3)CC(F)(F)C2.CNCCN(C)Cc1nn2c(c1C1CCC3(CC1)CCC(C)(C)CO3)CC(F)(F)C2.

What is the InChIKey of N'-[[3-(3,3-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 HXMVDXWJPPHLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H38F2N4O/c2*1-21(2)9-10-22(30-16-21)7-5-17(6-8-22)20-18(14-28(4)12-11-26-3)27-29-15-23(24,25)13-19(20)29/h2*17,26H,5-16H2,1-4H3.

What are the key properties of N'-[[3-(3,3-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-(3,3-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 849.16 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(3,3-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 158616916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).