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

C22H38F2N4O — CID 139451418

IUPACN'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1(CC)CCC(c2c(CN(C)CCNC)nn3c2CC(F)(F)C3)CC1
InChIInChI=1S/C22H38F2N4O/c1-5-21(16-29-6-2)9-7-17(8-10-21)20-18(14-27(4)12-11-25-3)26-28-15-22(23,24)13-19(20)28/h17,25H,5-16H2,1-4H3
InChIKeyPTVYVZBKLFJSDQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.82
Rot. Bonds10

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

N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 139451418) has the molecular formula C22H38F2N4O and a molecular weight of 412.57 g/mol. Its IUPAC name is N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-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-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID139451418
Molecular FormulaC22H38F2N4O
Molecular Weight412.57 g/mol
Exact Mass412.30
IUPAC NameN'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCOCC1(CC)CCC(c2c(CN(C)CCNC)nn3c2CC(F)(F)C3)CC1
InChIInChI=1S/C22H38F2N4O/c1-5-21(16-29-6-2)9-7-17(8-10-21)20-18(14-27(4)12-11-25-3)26-28-15-22(23,24)13-19(20)28/h17,25H,5-16H2,1-4H3
InChIKeyPTVYVZBKLFJSDQ-UHFFFAOYSA-N
XLogP3.82
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-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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Related Compounds

US11028083, Example 92
CID 139451436
US11028083, Example 103a
CID 139451512
US11028083, Example 85
CID 139451526
US11028083, Example 83a
CID 139451534
US11028083, Example 102
CID 139456543
US11028083, Example 101a
CID 139456545
US11028083, Example 78a
CID 139456547
US11028083, Example 79a
CID 139456622
US11028083, Example 4
CID 139456625
US11028083, Example 91
CID 139456645
US11028083, Example 89a
CID 139456722
US11028083, Example 90
CID 139456723

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-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-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 139451418) is N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-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-(ethoxymethyl)-4-ethylcyclohexyl]-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-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CCOCC1(CC)CCC(c2c(CN(C)CCNC)nn3c2CC(F)(F)C3)CC1.
What is the InChIKey of N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is PTVYVZBKLFJSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N4O/c1-5-21(16-29-6-2)9-7-17(8-10-21)20-18(14-27(4)12-11-25-3)26-28-15-22(23,24)13-19(20)28/h17,25H,5-16H2,1-4H3.
What are the key properties of N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 412.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-(ethoxymethyl)-4-ethylcyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).