2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile

C26H22ClF2N3O — CID 143704146

IUPAC2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CC[C@H](N(Cc3ccccc3F)c3ccc(C#N)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C26H22ClF2N3O/c1-17-12-18(7-9-24(17)28)26(33)31-11-10-22(16-31)32(15-20-4-2-3-5-25(20)29)21-8-6-19(14-30)23(27)13-21/h2-9,12-13,22H,10-11,15-16H2,1H3/t22-/m0/s1
InChIKeyXYMSMSWRBKKGBY-QFIPXVFZSA-N
MW465.93 g/mol
LogP5.72
Rot. Bonds5

About 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (PubChem CID 143704146) has the molecular formula C26H22ClF2N3O and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
PubChem CID143704146
Molecular FormulaC26H22ClF2N3O
Molecular Weight465.93 g/mol
Exact Mass465.14
IUPAC Name2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CC[C@H](N(Cc3ccccc3F)c3ccc(C#N)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C26H22ClF2N3O/c1-17-12-18(7-9-24(17)28)26(33)31-11-10-22(16-31)32(15-20-4-2-3-5-25(20)29)21-8-6-19(14-30)23(27)13-21/h2-9,12-13,22H,10-11,15-16H2,1H3/t22-/m0/s1
InChIKeyXYMSMSWRBKKGBY-QFIPXVFZSA-N
XLogP5.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
CID 59454882
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516208
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 59454637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (CID 143704146) is 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is Cc1cc(C(=O)N2CC[C@H](N(Cc3ccccc3F)c3ccc(C#N)c(Cl)c3)C2)ccc1F.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The InChIKey is XYMSMSWRBKKGBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22ClF2N3O/c1-17-12-18(7-9-24(17)28)26(33)31-11-10-22(16-31)32(15-20-4-2-3-5-25(20)29)21-8-6-19(14-30)23(27)13-21/h2-9,12-13,22H,10-11,15-16H2,1H3/t22-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile has a molecular weight of 465.93 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 143704146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).