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

C21H26ClN3S — CID 59454678

IUPAC2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1
InChIKeyPADUSLCGJPXSBV-IBGZPJMESA-N
MW387.98 g/mol
LogP5.32
Rot. Bonds6

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

2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59454678) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID59454678
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC Name2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1
InChIKeyPADUSLCGJPXSBV-IBGZPJMESA-N
XLogP5.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-methylpropyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
CID 59454652
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-[(2-chloro-6-fluorophenyl)methyl-[(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
CID 59454779
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
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-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454724
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (CID 59454678) is 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is PADUSLCGJPXSBV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 387.98 g/mol, XLogP of 5.32, 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-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).