3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide

C26H21FN4O2 — CID 146894807

About 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide

3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide (PubChem CID 146894807) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
• PubChem CID: 146894807
• Molecular Formula: C26H21FN4O2
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.16
• IUPAC Name: 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
• SMILES: N#Cc1cccc(C(=O)N[C@@H](CO)Cc2ccccn2)c1C1=NCC(c2ccc(F)cc2)=C1
• InChI: InChI=1S/C26H21FN4O2/c27-20-9-7-17(8-10-20)19-12-24(30-15-19)25-18(14-28)4-3-6-23(25)26(33)31-22(16-32)13-21-5-1-2-11-29-21/h1-12,22,32H,13,15-16H2,(H,31,33)/t22-/m1/s1
• InChIKey: TWKUUMVMFAXNHV-JOCHJYFZSA-N
• XLogP: 3.31
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide?

The IUPAC name of 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide (CID 146894807) is 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide.

What is the SMILES notation for 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide?

The canonical SMILES for 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide is N#Cc1cccc(C(=O)N[C@@H](CO)Cc2ccccn2)c1C1=NCC(c2ccc(F)cc2)=C1.

What is the InChIKey of 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide?

The InChIKey is TWKUUMVMFAXNHV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-20-9-7-17(8-10-20)19-12-24(30-15-19)25-18(14-28)4-3-6-23(25)26(33)31-22(16-32)13-21-5-1-2-11-29-21/h1-12,22,32H,13,15-16H2,(H,31,33)/t22-/m1/s1.

What are the key properties of 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide?

3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide has a molecular weight of 440.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 146894807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).