N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C39H51ClF6N8O — CID 123930024

IUPACN'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(C2CC(COc3c(Cl)cc(-c4[nH]ncc4CN(C)CCNC)cc3C(F)(F)F)C2)nc1-c1ccc(CC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C39H51ClF6N8O/c1-24(2)13-26-7-8-27(16-32(26)38(41,42)43)36-30(21-53(6)12-10-48-4)22-54(51-36)31-14-25(15-31)23-55-37-33(39(44,45)46)17-28(18-34(37)40)35-29(19-49-50-35)20-52(5)11-9-47-3/h7-8,16-19,22,24-25,31,47-48H,9-15,20-21,23H2,1-6H3,(H,49,50)
InChIKeyJBEIYNCPYATIDH-UHFFFAOYSA-N
MW797.33 g/mol
LogP8.16
Rot. Bonds18

About N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 123930024) has the molecular formula C39H51ClF6N8O and a molecular weight of 797.33 g/mol. Its IUPAC name is N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID123930024
Molecular FormulaC39H51ClF6N8O
Molecular Weight797.33 g/mol
Exact Mass796.38
IUPAC NameN'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(C2CC(COc3c(Cl)cc(-c4[nH]ncc4CN(C)CCNC)cc3C(F)(F)F)C2)nc1-c1ccc(CC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C39H51ClF6N8O/c1-24(2)13-26-7-8-27(16-32(26)38(41,42)43)36-30(21-53(6)12-10-48-4)22-54(51-36)31-14-25(15-31)23-55-37-33(39(44,45)46)17-28(18-34(37)40)35-29(19-49-50-35)20-52(5)11-9-47-3/h7-8,16-19,22,24-25,31,47-48H,9-15,20-21,23H2,1-6H3,(H,49,50)
InChIKeyJBEIYNCPYATIDH-UHFFFAOYSA-N
XLogP8.16
TPSA86.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.33
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 123930024) is N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn(C2CC(COc3c(Cl)cc(-c4[nH]ncc4CN(C)CCNC)cc3C(F)(F)F)C2)nc1-c1ccc(CC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is JBEIYNCPYATIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClF6N8O/c1-24(2)13-26-7-8-27(16-32(26)38(41,42)43)36-30(21-53(6)12-10-48-4)22-54(51-36)31-14-25(15-31)23-55-37-33(39(44,45)46)17-28(18-34(37)40)35-29(19-49-50-35)20-52(5)11-9-47-3/h7-8,16-19,22,24-25,31,47-48H,9-15,20-21,23H2,1-6H3,(H,49,50).
What are the key properties of N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 797.33 g/mol, XLogP of 8.16, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[3-[[2-chloro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-6-(trifluoromethyl)phenoxy]methyl]cyclobutyl]-3-[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 123930024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).