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

C30H39F3N8O2 — CID 123355566

IUPACN'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCOc1ccc(-c2nn(COc3ccc(-c4[nH]ncc4CN(C)CCN)c(C)c3)cc2CN(C)CCN)c(C(F)(F)F)c1
InChIInChI=1S/C30H39F3N8O2/c1-20-13-24(6-7-25(20)28-21(15-36-37-28)16-39(2)11-9-34)43-19-41-18-22(17-40(3)12-10-35)29(38-41)26-8-5-23(42-4)14-27(26)30(31,32)33/h5-8,13-15,18H,9-12,16-17,19,34-35H2,1-4H3,(H,36,37)
InChIKeyPYLNSOHPILYWAQ-UHFFFAOYSA-N
MW600.69 g/mol
LogP4.09
Rot. Bonds14

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

N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123355566) has the molecular formula C30H39F3N8O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID123355566
Molecular FormulaC30H39F3N8O2
Molecular Weight600.69 g/mol
Exact Mass600.31
IUPAC NameN'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCOc1ccc(-c2nn(COc3ccc(-c4[nH]ncc4CN(C)CCN)c(C)c3)cc2CN(C)CCN)c(C(F)(F)F)c1
InChIInChI=1S/C30H39F3N8O2/c1-20-13-24(6-7-25(20)28-21(15-36-37-28)16-39(2)11-9-34)43-19-41-18-22(17-40(3)12-10-35)29(38-41)26-8-5-23(42-4)14-27(26)30(31,32)33/h5-8,13-15,18H,9-12,16-17,19,34-35H2,1-4H3,(H,36,37)
InChIKeyPYLNSOHPILYWAQ-UHFFFAOYSA-N
XLogP4.09
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

N'-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303532
N'-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303839
N-methyl-N-[[5-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 129303430
N'-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303686
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
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
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
N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazo[1,2-a]pyridin-3-yl-N-methylmethanamine
CID 70729014
4-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 117395726
N'-methyl-N'-[(5-methyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 162144971
N,N'-dimethyl-N'-[[5-[2-methyl-3-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 85473275
N'-[[5-[4-(3-methoxypropoxy)-2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 85472895

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 123355566) is N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is COc1ccc(-c2nn(COc3ccc(-c4[nH]ncc4CN(C)CCN)c(C)c3)cc2CN(C)CCN)c(C(F)(F)F)c1.
What is the InChIKey of N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is PYLNSOHPILYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O2/c1-20-13-24(6-7-25(20)28-21(15-36-37-28)16-39(2)11-9-34)43-19-41-18-22(17-40(3)12-10-35)29(38-41)26-8-5-23(42-4)14-27(26)30(31,32)33/h5-8,13-15,18H,9-12,16-17,19,34-35H2,1-4H3,(H,36,37).
What are the key properties of N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 600.69 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3-methylphenoxy]methyl]-3-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123355566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).