4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile

C26H27FN4O2 — CID 135326461

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile (PubChem CID 135326461) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
• PubChem CID: 135326461
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
• SMILES: Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCC[C@@H](N)C3)n2CCO)cc1
• InChI: InChI=1S/C26H27FN4O2/c1-17-4-6-18(7-5-17)25-22(19-8-9-20(15-28)23(27)13-19)14-24(31(25)11-12-32)26(33)30-10-2-3-21(29)16-30/h4-9,13-14,21,32H,2-3,10-12,16,29H2,1H3/t21-/m1/s1
• InChIKey: KHSDLQFMZOBCAA-OAQYLSRUSA-N
• XLogP: 3.70
• TPSA: 95.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile (CID 135326461) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(C(=O)N3CCC[C@@H](N)C3)n2CCO)cc1.

What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?

The InChIKey is KHSDLQFMZOBCAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17-4-6-18(7-5-17)25-22(19-8-9-20(15-28)23(27)13-19)14-24(31(25)11-12-32)26(33)30-10-2-3-21(29)16-30/h4-9,13-14,21,32H,2-3,10-12,16,29H2,1H3/t21-/m1/s1.

What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile?

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135326461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).