N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine

C94H122F9N19O2 — CID 158442111

IUPACN'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CCN)CC1=CCN=C1/C=C/c1cc(F)cc(F)c1.CN(CCN)CC1=CCN=C1/C=C/c1ccc(C(F)(F)F)cc1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(C(F)(F)F)c1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(F)c1.COC/C=C/c1[nH]ncc1CN(C)CCN.COc1cccc(/C=C/C2=NCC=C2CN(C)CCN)c1
InChIInChI=1S/2C17H20F3N3.C17H23N3O.C16H19F2N3.C16H20FN3.C11H20N4O/c1-23(11-9-21)12-14-8-10-22-16(14)7-4-13-2-5-15(6-3-13)17(18,19)20;1-23(10-8-21)12-14-7-9-22-16(14)6-5-13-3-2-4-15(11-13)17(18,19)20;1-20(11-9-18)13-15-8-10-19-17(15)7-6-14-4-3-5-16(12-14)21-2;1-21(7-5-19)11-13-4-6-20-16(13)3-2-12-8-14(17)10-15(18)9-12;1-20(10-8-18)12-14-7-9-19-16(14)6-5-13-3-2-4-15(17)11-13;1-15(6-5-12)9-10-8-13-14-11(10)4-3-7-16-2/h2-8H,9-12,21H2,1H3;2-7,11H,8-10,12,21H2,1H3;3-8,12H,9-11,13,18H2,1-2H3;2-4,8-10H,5-7,11,19H2,1H3;2-7,11H,8-10,12,18H2,1H3;3-4,8H,5-7,9,12H2,1-2H3,(H,13,14)/b7-4+;6-5+;7-6+;3-2+;6-5+;4-3+
InChIKeyHCYGYRVSYJJUJP-PZOIELPVSA-N
MW1721.12 g/mol
LogP12.78
Rot. Bonds38

About N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine

N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 158442111) has the molecular formula C94H122F9N19O2 and a molecular weight of 1721.12 g/mol. Its IUPAC name is N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine
PubChem CID158442111
Molecular FormulaC94H122F9N19O2
Molecular Weight1721.12 g/mol
Exact Mass1719.99
IUPAC NameN'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine
SMILESCN(CCN)CC1=CCN=C1/C=C/c1cc(F)cc(F)c1.CN(CCN)CC1=CCN=C1/C=C/c1ccc(C(F)(F)F)cc1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(C(F)(F)F)c1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(F)c1.COC/C=C/c1[nH]ncc1CN(C)CCN.COc1cccc(/C=C/C2=NCC=C2CN(C)CCN)c1
InChIInChI=1S/2C17H20F3N3.C17H23N3O.C16H19F2N3.C16H20FN3.C11H20N4O/c1-23(11-9-21)12-14-8-10-22-16(14)7-4-13-2-5-15(6-3-13)17(18,19)20;1-23(10-8-21)12-14-7-9-22-16(14)6-5-13-3-2-4-15(11-13)17(18,19)20;1-20(11-9-18)13-15-8-10-19-17(15)7-6-14-4-3-5-16(12-14)21-2;1-21(7-5-19)11-13-4-6-20-16(13)3-2-12-8-14(17)10-15(18)9-12;1-20(10-8-18)12-14-7-9-19-16(14)6-5-13-3-2-4-15(17)11-13;1-15(6-5-12)9-10-8-13-14-11(10)4-3-7-16-2/h2-8H,9-12,21H2,1H3;2-7,11H,8-10,12,21H2,1H3;3-8,12H,9-11,13,18H2,1-2H3;2-4,8-10H,5-7,11,19H2,1H3;2-7,11H,8-10,12,18H2,1H3;3-4,8H,5-7,9,12H2,1-2H3,(H,13,14)/b7-4+;6-5+;7-6+;3-2+;6-5+;4-3+
InChIKeyHCYGYRVSYJJUJP-PZOIELPVSA-N
XLogP12.78
TPSA284.50 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.12
LogP ≤ 512.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine (CID 158442111) is N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine is CN(CCN)CC1=CCN=C1/C=C/c1cc(F)cc(F)c1.CN(CCN)CC1=CCN=C1/C=C/c1ccc(C(F)(F)F)cc1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(C(F)(F)F)c1.CN(CCN)CC1=CCN=C1/C=C/c1cccc(F)c1.COC/C=C/c1[nH]ncc1CN(C)CCN.COc1cccc(/C=C/C2=NCC=C2CN(C)CCN)c1.
What is the InChIKey of N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is HCYGYRVSYJJUJP-PZOIELPVSA-N. The full InChI is InChI=1S/2C17H20F3N3.C17H23N3O.C16H19F2N3.C16H20FN3.C11H20N4O/c1-23(11-9-21)12-14-8-10-22-16(14)7-4-13-2-5-15(6-3-13)17(18,19)20;1-23(10-8-21)12-14-7-9-22-16(14)6-5-13-3-2-4-15(11-13)17(18,19)20;1-20(11-9-18)13-15-8-10-19-17(15)7-6-14-4-3-5-16(12-14)21-2;1-21(7-5-19)11-13-4-6-20-16(13)3-2-12-8-14(17)10-15(18)9-12;1-20(10-8-18)12-14-7-9-19-16(14)6-5-13-3-2-4-15(17)11-13;1-15(6-5-12)9-10-8-13-14-11(10)4-3-7-16-2/h2-8H,9-12,21H2,1H3;2-7,11H,8-10,12,21H2,1H3;3-8,12H,9-11,13,18H2,1-2H3;2-4,8-10H,5-7,11,19H2,1H3;2-7,11H,8-10,12,18H2,1H3;3-4,8H,5-7,9,12H2,1-2H3,(H,13,14)/b7-4+;6-5+;7-6+;3-2+;6-5+;4-3+.
What are the key properties of N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine?
N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1721.12 g/mol, XLogP of 12.78, 38 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[(E)-2-(3,5-difluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-fluorophenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-2H-pyrrol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-[[5-[(E)-3-methoxyprop-1-enyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-pyrrol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 158442111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).