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

C28H34F2N8O — CID 123963717

IUPAC2-[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
SMILESCN(CCN)Cc1cn(CC(=O)c2cccc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cc(F)cc(F)c1
InChIInChI=1S/C28H34F2N8O/c1-36(8-6-31)15-22-14-33-34-27(22)20-5-3-4-19(10-20)26(39)18-38-17-23(16-37(2)9-7-32)28(35-38)21-11-24(29)13-25(30)12-21/h3-5,10-14,17H,6-9,15-16,18,31-32H2,1-2H3,(H,33,34)
InChIKeyXRGGMUPLNOGGPX-UHFFFAOYSA-N
MW536.63 g/mol
LogP2.88
Rot. Bonds13

About 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

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 (PubChem CID 123963717) has the molecular formula C28H34F2N8O and a molecular weight of 536.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123963717
Molecular FormulaC28H34F2N8O
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Name2-[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
SMILESCN(CCN)Cc1cn(CC(=O)c2cccc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cc(F)cc(F)c1
InChIInChI=1S/C28H34F2N8O/c1-36(8-6-31)15-22-14-33-34-27(22)20-5-3-4-19(10-20)26(39)18-38-17-23(16-37(2)9-7-32)28(35-38)21-11-24(29)13-25(30)12-21/h3-5,10-14,17H,6-9,15-16,18,31-32H2,1-2H3,(H,33,34)
InChIKeyXRGGMUPLNOGGPX-UHFFFAOYSA-N
XLogP2.88
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 86303224
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'-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303686
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-ethylbenzamide
CID 162276236
N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 90433935
4-ethyl-5-(3-fluorophenyl)-1H-pyrazole
CID 143699505
N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 77097342
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
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
N'-[[5-(3-aminophenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 86304952
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
N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86301219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN)Cc1cn(CC(=O)c2cccc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cc(F)cc(F)c1.
What is the InChIKey of 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?
The InChIKey is XRGGMUPLNOGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O/c1-36(8-6-31)15-22-14-33-34-27(22)20-5-3-4-19(10-20)26(39)18-38-17-23(16-37(2)9-7-32)28(35-38)21-11-24(29)13-25(30)12-21/h3-5,10-14,17H,6-9,15-16,18,31-32H2,1-2H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 536.63 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).