N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C28H33F5N8O — CID 123254009

IUPACN'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn[nH]c1-c1ccc(F)c(OCc2[nH]nc(-c3ccc(C(F)(F)F)c(F)c3)c2CN(C)CCN)c1
InChIInChI=1S/C28H33F5N8O/c1-40(9-7-34)14-19-13-36-38-26(19)18-4-6-22(29)25(12-18)42-16-24-20(15-41(2)10-8-35)27(39-37-24)17-3-5-21(23(30)11-17)28(31,32)33/h3-6,11-13H,7-10,14-16,34-35H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyOXODZZJWRNYRLL-UHFFFAOYSA-N
MW592.62 g/mol
LogP4.12
Rot. Bonds13

About N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123254009) has the molecular formula C28H33F5N8O and a molecular weight of 592.62 g/mol. Its IUPAC name is N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID123254009
Molecular FormulaC28H33F5N8O
Molecular Weight592.62 g/mol
Exact Mass592.27
IUPAC NameN'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn[nH]c1-c1ccc(F)c(OCc2[nH]nc(-c3ccc(C(F)(F)F)c(F)c3)c2CN(C)CCN)c1
InChIInChI=1S/C28H33F5N8O/c1-40(9-7-34)14-19-13-36-38-26(19)18-4-6-22(29)25(12-18)42-16-24-20(15-41(2)10-8-35)27(39-37-24)17-3-5-21(23(30)11-17)28(31,32)33/h3-6,11-13H,7-10,14-16,34-35H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyOXODZZJWRNYRLL-UHFFFAOYSA-N
XLogP4.12
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 121342362
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
N'-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303686
N'-methyl-N'-[[5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86296138
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 86303224
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 90433935
1-(1,3-dimethylpyrazol-4-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
CID 42527594
N'-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303839
N'-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303532
2-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(3,5-difluorophenyl)pyrazol-1-yl]-1-[3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]ethanone
CID 123963717

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 123254009) is N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1cn[nH]c1-c1ccc(F)c(OCc2[nH]nc(-c3ccc(C(F)(F)F)c(F)c3)c2CN(C)CCN)c1.
What is the InChIKey of N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is OXODZZJWRNYRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N8O/c1-40(9-7-34)14-19-13-36-38-26(19)18-4-6-22(29)25(12-18)42-16-24-20(15-41(2)10-8-35)27(39-37-24)17-3-5-21(23(30)11-17)28(31,32)33/h3-6,11-13H,7-10,14-16,34-35H2,1-2H3,(H,36,38)(H,37,39).
What are the key properties of N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 592.62 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123254009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).