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

C27H25FN4O — CID 135339701

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339701) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339701
• Molecular Formula: C27H25FN4O
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.20
• IUPAC Name: 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
• SMILES: CN1CCc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21
• InChI: InChI=1S/C27H25FN4O/c1-31-10-8-19-12-17(5-7-26(19)31)23-6-4-20(27(33)32-11-9-22(30)16-32)13-24(23)18-2-3-21(15-29)25(28)14-18/h2-7,12-14,22H,8-11,16,30H2,1H3/t22-/m0/s1
• InChIKey: UTMVDJGJFLECJV-QFIPXVFZSA-N
• XLogP: 4.20
• TPSA: 73.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	4.20
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-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339701) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile is CN1CCc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc21.

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

The InChIKey is UTMVDJGJFLECJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-31-10-8-19-12-17(5-7-26(19)31)23-6-4-20(27(33)32-11-9-22(30)16-32)13-24(23)18-2-3-21(15-29)25(28)14-18/h2-7,12-14,22H,8-11,16,30H2,1H3/t22-/m0/s1.

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 440.52 g/mol, XLogP of 4.20, 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-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).