N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C23H34F8N4O2 — CID 139456543

About N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456543) has the molecular formula C23H34F8N4O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-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-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 139456543
• Molecular Formula: C23H34F8N4O2
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.26
• IUPAC Name: N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1nn2c(c1C1CCC(COCC(F)(F)F)(COCC(F)(F)F)CC1)CC(F)(F)C2
• InChI: InChI=1S/C23H34F8N4O2/c1-32-7-8-34(2)10-17-19(18-9-21(24,25)11-35(18)33-17)16-3-5-20(6-4-16,12-36-14-22(26,27)28)13-37-15-23(29,30)31/h16,32H,3-15H2,1-2H3
• InChIKey: ZHEFWHDYSSHTQD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-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-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456543) is N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-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-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-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-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1nn2c(c1C1CCC(COCC(F)(F)F)(COCC(F)(F)F)CC1)CC(F)(F)C2.

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

The InChIKey is ZHEFWHDYSSHTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F8N4O2/c1-32-7-8-34(2)10-17-19(18-9-21(24,25)11-35(18)33-17)16-3-5-20(6-4-16,12-36-14-22(26,27)28)13-37-15-23(29,30)31/h16,32H,3-15H2,1-2H3.

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

N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 550.54 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4,4-bis(2,2,2-trifluoroethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139456543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).