2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile

C21H20ClF2N3O2 — CID 59516296

About 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59516296) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile
• PubChem CID: 59516296
• Molecular Formula: C21H20ClF2N3O2
• Molecular Weight: 419.86 g/mol
• Exact Mass: 419.12
• IUPAC Name: 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile
• SMILES: COCCN1C[C@@H](N(Cc2cc(F)ccc2F)c2ccc(C#N)c(Cl)c2)CC1=O
• InChI: InChI=1S/C21H20ClF2N3O2/c1-29-7-6-26-13-18(10-21(26)28)27(12-15-8-16(23)3-5-20(15)24)17-4-2-14(11-25)19(22)9-17/h2-5,8-9,18H,6-7,10,12-13H2,1H3/t18-/m0/s1
• InChIKey: FCCVGTOPQJUBQC-SFHVURJKSA-N
• XLogP: 3.74
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.86
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile?

The IUPAC name of 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile (CID 59516296) is 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile?

The canonical SMILES for 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile is COCCN1C[C@@H](N(Cc2cc(F)ccc2F)c2ccc(C#N)c(Cl)c2)CC1=O.

What is the InChIKey of 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile?

The InChIKey is FCCVGTOPQJUBQC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-29-7-6-26-13-18(10-21(26)28)27(12-15-8-16(23)3-5-20(15)24)17-4-2-14(11-25)19(22)9-17/h2-5,8-9,18H,6-7,10,12-13H2,1H3/t18-/m0/s1.

What are the key properties of 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile?

2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 419.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59516296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).