4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile

C₂₂H₁₉ClFN₅O₂ — CID 138745416

About 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 138745416) has the molecular formula C₂₂H₁₉ClFN₅O₂ and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
• PubChem CID: 138745416
• Molecular Formula: C₂₂H₁₉ClFN₅O₂
• Molecular Weight: 439.88 g/mol
• Exact Mass: 439.12
• IUPAC Name: 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
• SMILES: COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1
• InChI: InChI=1S/C22H19ClFN5O2/c1-31-17-6-4-16(5-7-17)29-20(23)19(22(30)28-9-8-15(26)12-28)27-21(29)13-2-3-14(11-25)18(24)10-13/h2-7,10,15H,8-9,12,26H2,1H3/t15-/m0/s1
• InChIKey: WFIDLSLYCAZHPM-HNNXBMFYSA-N
• XLogP: 3.39
• TPSA: 97.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.88
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 138745416) is 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2Cl)cc1.

What is the InChIKey of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?

The InChIKey is WFIDLSLYCAZHPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-31-17-6-4-16(5-7-17)29-20(23)19(22(30)28-9-8-15(26)12-28)27-21(29)13-2-3-14(11-25)18(24)10-13/h2-7,10,15H,8-9,12,26H2,1H3/t15-/m0/s1.

What are the key properties of 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile?

4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 439.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138745416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138745416 — identifiers, structure, computed properties (public domain)

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