2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile

C24H22Cl2FN3S — CID 59454779

IUPAC2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(CN2CC[C@H](N(Cc3c(F)cccc3Cl)c3ccc(C#N)c(Cl)c3)C2)s1
InChIInChI=1S/C24H22Cl2FN3S/c1-16-5-8-20(31-16)14-29-10-9-19(13-29)30(15-21-22(25)3-2-4-24(21)27)18-7-6-17(12-28)23(26)11-18/h2-8,11,19H,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyAZWSMDBFWLNNDT-IBGZPJMESA-N
MW474.43 g/mol
LogP6.66
Rot. Bonds6

About 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59454779) has the molecular formula C24H22Cl2FN3S and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID59454779
Molecular FormulaC24H22Cl2FN3S
Molecular Weight474.43 g/mol
Exact Mass473.09
IUPAC Name2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccc(CN2CC[C@H](N(Cc3c(F)cccc3Cl)c3ccc(C#N)c(Cl)c3)C2)s1
InChIInChI=1S/C24H22Cl2FN3S/c1-16-5-8-20(31-16)14-29-10-9-19(13-29)30(15-21-22(25)3-2-4-24(21)27)18-7-6-17(12-28)23(26)11-18/h2-8,11,19H,9-10,13-15H2,1H3/t19-/m0/s1
InChIKeyAZWSMDBFWLNNDT-IBGZPJMESA-N
XLogP6.66
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 59454637
2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
CID 89042099
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
CID 59454678
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
CID 59454652
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
CID 59454882
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (CID 59454779) is 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1ccc(CN2CC[C@H](N(Cc3c(F)cccc3Cl)c3ccc(C#N)c(Cl)c3)C2)s1.
What is the InChIKey of 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is AZWSMDBFWLNNDT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22Cl2FN3S/c1-16-5-8-20(31-16)14-29-10-9-19(13-29)30(15-21-22(25)3-2-4-24(21)27)18-7-6-17(12-28)23(26)11-18/h2-8,11,19H,9-10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 474.43 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59454779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).