3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile

C32H24ClFN2O2 — CID 158962077

About 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile

3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile (PubChem CID 158962077) has the molecular formula C32H24ClFN2O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile
• PubChem CID: 158962077
• Molecular Formula: C32H24ClFN2O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.15
• IUPAC Name: 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(Cl)c2)c1
• InChI: InChI=1S/C32H24ClFN2O2/c33-26-13-21(14-27(34)17-26)12-25(16-29(38)15-24-7-6-22-8-9-28(37)18-31(22)24)32-30(5-2-10-36-32)23-4-1-3-20(11-23)19-35/h1-5,7-11,13-14,17-18,25,37H,6,12,15-16H2/t25-/m1/s1
• InChIKey: NJMDUKDLMNCABX-RUZDIDTESA-N
• XLogP: 7.43
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile?

The IUPAC name of 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile (CID 158962077) is 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile.

What is the SMILES notation for 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile?

The canonical SMILES for 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile is N#Cc1cccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(Cl)c2)c1.

What is the InChIKey of 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile?

The InChIKey is NJMDUKDLMNCABX-RUZDIDTESA-N. The full InChI is InChI=1S/C32H24ClFN2O2/c33-26-13-21(14-27(34)17-26)12-25(16-29(38)15-24-7-6-22-8-9-28(37)18-31(22)24)32-30(5-2-10-36-32)23-4-1-3-20(11-23)19-35/h1-5,7-11,13-14,17-18,25,37H,6,12,15-16H2/t25-/m1/s1.

What are the key properties of 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile?

3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile has a molecular weight of 523.01 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-1-(3-chloro-5-fluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158962077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).