(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine

C21H23F3N4 — CID 137471161

IUPAC(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
SMILESC=C(N/C=C\N)N1CCC(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H23F3N4/c1-13(27-7-6-25)28-8-5-19(26)20(28)11-14-3-2-4-18(21(14)24)15-9-16(22)12-17(23)10-15/h2-4,6-7,9-10,12,19-20,27H,1,5,8,11,25-26H2/b7-6-
InChIKeyJXIGYMCSCHAWAK-SREVYHEPSA-N
MW388.44 g/mol
LogP3.21
Rot. Bonds6

About (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine

(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine (PubChem CID 137471161) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
PubChem CID137471161
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
SMILESC=C(N/C=C\N)N1CCC(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H23F3N4/c1-13(27-7-6-25)28-8-5-19(26)20(28)11-14-3-2-4-18(21(14)24)15-9-16(22)12-17(23)10-15/h2-4,6-7,9-10,12,19-20,27H,1,5,8,11,25-26H2/b7-6-
InChIKeyJXIGYMCSCHAWAK-SREVYHEPSA-N
XLogP3.21
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine?
The IUPAC name of (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine (CID 137471161) is (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine.
What is the SMILES notation for (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine?
The canonical SMILES for (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine is C=C(N/C=C\N)N1CCC(N)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine?
The InChIKey is JXIGYMCSCHAWAK-SREVYHEPSA-N. The full InChI is InChI=1S/C21H23F3N4/c1-13(27-7-6-25)28-8-5-19(26)20(28)11-14-3-2-4-18(21(14)24)15-9-16(22)12-17(23)10-15/h2-4,6-7,9-10,12,19-20,27H,1,5,8,11,25-26H2/b7-6-.
What are the key properties of (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine?
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine has a molecular weight of 388.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine is sourced from PubChem (CID 137471161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).