N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine

C39H51FN8O2 — CID 131966240

IUPACN'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OC(C)CCN(CCN)Cc2cn[nH]c2-c2ccc(Oc3ccccc3F)cc2)cc(C(C)C)c1
InChIInChI=1S/C39H51FN8O2/c1-27(2)30-20-31(39-32(23-43-46-39)25-47(5)19-16-42-4)22-35(21-30)49-28(3)14-17-48(18-15-41)26-33-24-44-45-38(33)29-10-12-34(13-11-29)50-37-9-7-6-8-36(37)40/h6-13,20-24,27-28,42H,14-19,25-26,41H2,1-5H3,(H,43,46)(H,44,45)
InChIKeyWUBVKQZTJQONKA-UHFFFAOYSA-N
MW682.89 g/mol
LogP6.79
Rot. Bonds19

About N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine

N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine (PubChem CID 131966240) has the molecular formula C39H51FN8O2 and a molecular weight of 682.89 g/mol. Its IUPAC name is N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine
PubChem CID131966240
Molecular FormulaC39H51FN8O2
Molecular Weight682.89 g/mol
Exact Mass682.41
IUPAC NameN'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(OC(C)CCN(CCN)Cc2cn[nH]c2-c2ccc(Oc3ccccc3F)cc2)cc(C(C)C)c1
InChIInChI=1S/C39H51FN8O2/c1-27(2)30-20-31(39-32(23-43-46-39)25-47(5)19-16-42-4)22-35(21-30)49-28(3)14-17-48(18-15-41)26-33-24-44-45-38(33)29-10-12-34(13-11-29)50-37-9-7-6-8-36(37)40/h6-13,20-24,27-28,42H,14-19,25-26,41H2,1-5H3,(H,43,46)(H,44,45)
InChIKeyWUBVKQZTJQONKA-UHFFFAOYSA-N
XLogP6.79
TPSA120.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine?
The IUPAC name of N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine (CID 131966240) is N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1cc(OC(C)CCN(CCN)Cc2cn[nH]c2-c2ccc(Oc3ccccc3F)cc2)cc(C(C)C)c1.
What is the InChIKey of N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine?
The InChIKey is WUBVKQZTJQONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN8O2/c1-27(2)30-20-31(39-32(23-43-46-39)25-47(5)19-16-42-4)22-35(21-30)49-28(3)14-17-48(18-15-41)26-33-24-44-45-38(33)29-10-12-34(13-11-29)50-37-9-7-6-8-36(37)40/h6-13,20-24,27-28,42H,14-19,25-26,41H2,1-5H3,(H,43,46)(H,44,45).
What are the key properties of N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine?
N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine has a molecular weight of 682.89 g/mol, XLogP of 6.79, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4-(2-fluorophenoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N'-[3-[3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-5-propan-2-ylphenoxy]butyl]ethane-1,2-diamine is sourced from PubChem (CID 131966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).