4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile

C26H25F2N3 — CID 142479146

IUPAC4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(CN3CC[C@](C)(N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C26H25F2N3/c1-17-3-7-22(25(28)11-17)21-8-4-18(15-31-10-9-26(2,30)16-31)12-23(21)19-5-6-20(14-29)24(27)13-19/h3-8,11-13H,9-10,15-16,30H2,1-2H3/t26-/m0/s1
InChIKeyDBEJHUDXHXMSSX-SANMLTNESA-N
MW417.50 g/mol
LogP5.40
Rot. Bonds4

About 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile

4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (PubChem CID 142479146) has the molecular formula C26H25F2N3 and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
PubChem CID142479146
Molecular FormulaC26H25F2N3
Molecular Weight417.50 g/mol
Exact Mass417.20
IUPAC Name4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2ccc(CN3CC[C@](C)(N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C26H25F2N3/c1-17-3-7-22(25(28)11-17)21-8-4-18(15-31-10-9-26(2,30)16-31)12-23(21)19-5-6-20(14-29)24(27)13-19/h3-8,11-13H,9-10,15-16,30H2,1-2H3/t26-/m0/s1
InChIKeyDBEJHUDXHXMSSX-SANMLTNESA-N
XLogP5.40
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
4-[2-chloro-4-fluoro-3-[(1-methyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]phenyl]-2-fluorobenzonitrile
CID 171773622
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate
CID 135339607
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
CID 175936785
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile (CID 142479146) is 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is Cc1ccc(-c2ccc(CN3CC[C@](C)(N)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is DBEJHUDXHXMSSX-SANMLTNESA-N. The full InChI is InChI=1S/C26H25F2N3/c1-17-3-7-22(25(28)11-17)21-8-4-18(15-31-10-9-26(2,30)16-31)12-23(21)19-5-6-20(14-29)24(27)13-19/h3-8,11-13H,9-10,15-16,30H2,1-2H3/t26-/m0/s1.
What are the key properties of 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile?
4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 417.50 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 142479146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).