2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile

C21H21ClFN3O — CID 59516208

IUPAC2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H21ClFN3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-20(16)23)17-8-7-15(11-24)19(22)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyXIRCTLNLBUHTHS-SFHVURJKSA-N
MW385.87 g/mol
LogP4.37
Rot. Bonds5

About 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59516208) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID59516208
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)N1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H21ClFN3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-20(16)23)17-8-7-15(11-24)19(22)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyXIRCTLNLBUHTHS-SFHVURJKSA-N
XLogP4.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (CID 59516208) is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is CC(C)N1C[C@@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is XIRCTLNLBUHTHS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14(2)25-13-18(10-21(25)27)26(12-16-5-3-4-6-20(16)23)17-8-7-15(11-24)19(22)9-17/h3-9,14,18H,10,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 385.87 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59516208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).