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

C21H36F2N4O2 — CID 139456725

IUPACN'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CC(F)(F)C2
InChIInChI=1S/C21H36F2N4O2/c1-24-9-10-26(2)12-17-19(18-11-21(22,23)13-27(18)25-17)16-5-7-20(8-6-16,14-28-3)15-29-4/h16,24H,5-15H2,1-4H3
InChIKeyKREZUNCBJHZDTQ-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.66
Rot. Bonds10

About N'-[[3-[4,4-bis(methoxymethyl)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(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139456725) has the molecular formula C21H36F2N4O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID139456725
Molecular FormulaC21H36F2N4O2
Molecular Weight414.54 g/mol
Exact Mass414.28
IUPAC NameN'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CC(F)(F)C2
InChIInChI=1S/C21H36F2N4O2/c1-24-9-10-26(2)12-17-19(18-11-21(22,23)13-27(18)25-17)16-5-7-20(8-6-16,14-28-3)15-29-4/h16,24H,5-15H2,1-4H3
InChIKeyKREZUNCBJHZDTQ-UHFFFAOYSA-N
XLogP2.66
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4,4-bis(methoxymethyl)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(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139456725) is N'-[[3-[4,4-bis(methoxymethyl)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(methoxymethyl)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(methoxymethyl)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(COC)(COC)CC1)CC(F)(F)C2.
What is the InChIKey of N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is KREZUNCBJHZDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2N4O2/c1-24-9-10-26(2)12-17-19(18-11-21(22,23)13-27(18)25-17)16-5-7-20(8-6-16,14-28-3)15-29-4/h16,24H,5-15H2,1-4H3.
What are the key properties of N'-[[3-[4,4-bis(methoxymethyl)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(methoxymethyl)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 414.54 g/mol, XLogP of 2.66, 10 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(methoxymethyl)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 139456725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).