N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C31H40F4N8O2 — CID 123469834

IUPACN'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(Cn1cc(CN(C)CCN)c(-c2ccc(OCC(F)(F)F)cc2)n1)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1F
InChIInChI=1S/C31H40F4N8O2/c1-21(45-28-9-6-23(14-27(28)32)29-24(15-38-39-29)17-41(2)12-10-36)16-43-19-25(18-42(3)13-11-37)30(40-43)22-4-7-26(8-5-22)44-20-31(33,34)35/h4-9,14-15,19,21H,10-13,16-18,20,36-37H2,1-3H3,(H,38,39)
InChIKeySWIHPXQQFDNNOU-UHFFFAOYSA-N
MW632.71 g/mol
LogP4.27
Rot. Bonds16

About N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123469834) has the molecular formula C31H40F4N8O2 and a molecular weight of 632.71 g/mol. Its IUPAC name is N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID123469834
Molecular FormulaC31H40F4N8O2
Molecular Weight632.71 g/mol
Exact Mass632.32
IUPAC NameN'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(Cn1cc(CN(C)CCN)c(-c2ccc(OCC(F)(F)F)cc2)n1)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1F
InChIInChI=1S/C31H40F4N8O2/c1-21(45-28-9-6-23(14-27(28)32)29-24(15-38-39-29)17-41(2)12-10-36)16-43-19-25(18-42(3)13-11-37)30(40-43)22-4-7-26(8-5-22)44-20-31(33,34)35/h4-9,14-15,19,21H,10-13,16-18,20,36-37H2,1-3H3,(H,38,39)
InChIKeySWIHPXQQFDNNOU-UHFFFAOYSA-N
XLogP4.27
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 123469834) is N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CC(Cn1cc(CN(C)CCN)c(-c2ccc(OCC(F)(F)F)cc2)n1)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1F.
What is the InChIKey of N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is SWIHPXQQFDNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F4N8O2/c1-21(45-28-9-6-23(14-27(28)32)29-24(15-38-39-29)17-41(2)12-10-36)16-43-19-25(18-42(3)13-11-37)30(40-43)22-4-7-26(8-5-22)44-20-31(33,34)35/h4-9,14-15,19,21H,10-13,16-18,20,36-37H2,1-3H3,(H,38,39).
What are the key properties of N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 632.71 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluorophenoxy]propyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123469834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).