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

C22H35F5N4O — CID 139451512

About N'-[[3-[4-ethyl-4-(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-ethyl-4-(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 139451512) has the molecular formula C22H35F5N4O and a molecular weight of 466.54 g/mol. Its IUPAC name is N'-[[3-[4-ethyl-4-(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-ethyl-4-(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: 139451512
• Molecular Formula: C22H35F5N4O
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.27
• IUPAC Name: N'-[[3-[4-ethyl-4-(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: CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2CC(F)(F)C3)CC1
• InChI: InChI=1S/C22H35F5N4O/c1-4-20(14-32-15-22(25,26)27)7-5-16(6-8-20)19-17(12-30(3)10-9-28-2)29-31-13-21(23,24)11-18(19)31/h16,28H,4-15H2,1-3H3
• InChIKey: LJLWKNVOCYWJCX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-ethyl-4-(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-ethyl-4-(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 139451512) is N'-[[3-[4-ethyl-4-(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-ethyl-4-(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-ethyl-4-(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 CCC1(COCC(F)(F)F)CCC(c2c(CN(C)CCNC)nn3c2CC(F)(F)C3)CC1.

What is the InChIKey of N'-[[3-[4-ethyl-4-(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 LJLWKNVOCYWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F5N4O/c1-4-20(14-32-15-22(25,26)27)7-5-16(6-8-20)19-17(12-30(3)10-9-28-2)29-31-13-21(23,24)11-18(19)31/h16,28H,4-15H2,1-3H3.

What are the key properties of N'-[[3-[4-ethyl-4-(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-ethyl-4-(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 466.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-ethyl-4-(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 139451512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).