2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile

C34H29F2N3 — CID 142372747

IUPAC2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile
SMILESC=C(C#N)C1=CNc2c(cc(F)c(N3CCC(CC)C3)c2C#CCc2ccc(-c3ccc(F)cc3)cc2)C1=C
InChIInChI=1S/C34H29F2N3/c1-4-24-16-17-39(21-24)34-29(33-30(18-32(34)36)23(3)31(20-38-33)22(2)19-37)7-5-6-25-8-10-26(11-9-25)27-12-14-28(35)15-13-27/h8-15,18,20,24,38H,2-4,6,16-17,21H2,1H3
InChIKeyYIYMGBBWYMMDIU-UHFFFAOYSA-N
MW517.62 g/mol
LogP7.86
Rot. Bonds5

About 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile

2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile (PubChem CID 142372747) has the molecular formula C34H29F2N3 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile
PubChem CID142372747
Molecular FormulaC34H29F2N3
Molecular Weight517.62 g/mol
Exact Mass517.23
IUPAC Name2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile
SMILESC=C(C#N)C1=CNc2c(cc(F)c(N3CCC(CC)C3)c2C#CCc2ccc(-c3ccc(F)cc3)cc2)C1=C
InChIInChI=1S/C34H29F2N3/c1-4-24-16-17-39(21-24)34-29(33-30(18-32(34)36)23(3)31(20-38-33)22(2)19-37)7-5-6-25-8-10-26(11-9-25)27-12-14-28(35)15-13-27/h8-15,18,20,24,38H,2-4,6,16-17,21H2,1H3
InChIKeyYIYMGBBWYMMDIU-UHFFFAOYSA-N
XLogP7.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinoline
CID 142372752
[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
CID 134603907
1-[6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
CID 134603903
8-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-1-[(4-phenylphenyl)methyl]-3-prop-1-en-2-ylquinolin-4-one
CID 142372712
ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 142372728
[1-[2,6-difluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626308
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
1-[2-(3-ethylpyrrolidin-1-yl)-5-fluorophenyl]-N-methylmethanamine
CID 113418178
[(3R)-1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]methyl acetate
CID 175880053
[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]methanol
CID 43584730
N-[1-[7-[3-(aminomethyl)pyrrolidin-1-yl]-1-but-3-enyl-6-fluoro-8-methoxy-4-methylidenequinolin-3-yl]ethenyl]hydroxylamine
CID 142372765
1-[2-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]propan-2-amine
CID 114070145

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile (CID 142372747) is 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile is C=C(C#N)C1=CNc2c(cc(F)c(N3CCC(CC)C3)c2C#CCc2ccc(-c3ccc(F)cc3)cc2)C1=C.
What is the InChIKey of 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile?
The InChIKey is YIYMGBBWYMMDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N3/c1-4-24-16-17-39(21-24)34-29(33-30(18-32(34)36)23(3)31(20-38-33)22(2)19-37)7-5-6-25-8-10-26(11-9-25)27-12-14-28(35)15-13-27/h8-15,18,20,24,38H,2-4,6,16-17,21H2,1H3.
What are the key properties of 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile?
2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile has a molecular weight of 517.62 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-[3-[4-(4-fluorophenyl)phenyl]prop-1-ynyl]-4-methylidene-1H-quinolin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142372747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).