4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

C26H22FN3O2 — CID 135339485

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339485) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339485
• Molecular Formula: C26H22FN3O2
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.17
• IUPAC Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc3c(c2)COC3)cc1F
• InChI: InChI=1S/C26H22FN3O2/c27-25-11-17(1-3-19(25)12-28)24-10-18(26(31)30-8-7-22(29)13-30)5-6-23(24)16-2-4-20-14-32-15-21(20)9-16/h1-6,9-11,22H,7-8,13-15,29H2/t22-/m0/s1
• InChIKey: QEAMASHWUWPKFB-QFIPXVFZSA-N
• XLogP: 4.23
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339485) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc3c(c2)COC3)cc1F.

What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?

The InChIKey is QEAMASHWUWPKFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-25-11-17(1-3-19(25)12-28)24-10-18(26(31)30-8-7-22(29)13-30)5-6-23(24)16-2-4-20-14-32-15-21(20)9-16/h1-6,9-11,22H,7-8,13-15,29H2/t22-/m0/s1.

What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile?

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).