4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

C31H24F4N2O — CID 149489425

About 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (PubChem CID 149489425) has the molecular formula C31H24F4N2O and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
• PubChem CID: 149489425
• Molecular Formula: C31H24F4N2O
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.18
• IUPAC Name: 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
• SMILES: Nc1ccc(-c2cccc(F)c2)c(C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C31H24F4N2O/c32-23-3-1-2-20(13-23)28-8-9-30(36)37-31(28)22(10-18-11-25(34)16-26(35)12-18)15-27(38)14-21-5-4-19-6-7-24(33)17-29(19)21/h1-3,5-9,11-13,16-17,22H,4,10,14-15H2,(H2,36,37)
• InChIKey: ZEUPVTNLKALWOB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 55.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The IUPAC name of 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (CID 149489425) is 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.

What is the SMILES notation for 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The canonical SMILES for 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is Nc1ccc(-c2cccc(F)c2)c(C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)n1.

What is the InChIKey of 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The InChIKey is ZEUPVTNLKALWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O/c32-23-3-1-2-20(13-23)28-8-9-30(36)37-31(28)22(10-18-11-25(34)16-26(35)12-18)15-27(38)14-21-5-4-19-6-7-24(33)17-29(19)21/h1-3,5-9,11-13,16-17,22H,4,10,14-15H2,(H2,36,37).

What are the key properties of 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one has a molecular weight of 516.54 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 149489425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).