4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile

C31H23F2N3O2 — CID 158323800

About 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile

4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile (PubChem CID 158323800) has the molecular formula C31H23F2N3O2 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
• PubChem CID: 158323800
• Molecular Formula: C31H23F2N3O2
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)ccn1
• InChI: InChI=1S/C31H23F2N3O2/c32-24-11-19(12-25(33)16-24)10-23(15-28(38)14-21-4-3-20-5-6-27(37)17-30(20)21)31-29(2-1-8-36-31)22-7-9-35-26(13-22)18-34/h1-2,4-9,11-13,16-17,23,37H,3,10,14-15H2/t23-/m1/s1
• InChIKey: PBSRGEIMMFOBST-HSZRJFAPSA-N
• XLogP: 6.31
• TPSA: 86.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile (CID 158323800) is 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)ccn1.

What is the InChIKey of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?

The InChIKey is PBSRGEIMMFOBST-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H23F2N3O2/c32-24-11-19(12-25(33)16-24)10-23(15-28(38)14-21-4-3-20-5-6-27(37)17-30(20)21)31-29(2-1-8-36-31)22-7-9-35-26(13-22)18-34/h1-2,4-9,11-13,16-17,23,37H,3,10,14-15H2/t23-/m1/s1.

What are the key properties of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile?

4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 507.54 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 158323800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).