5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one

C32H27F2NO2 — CID 159359235

IUPAC5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one
SMILESCc1ccccc1-c1cccnc1C(CC(=O)CC1=CCc2ccc(O)cc21)Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H27F2NO2/c1-20-5-2-3-6-29(20)30-7-4-12-35-32(30)24(13-21-14-25(33)18-26(34)15-21)17-28(37)16-23-9-8-22-10-11-27(36)19-31(22)23/h2-7,9-12,14-15,18-19,24,36H,8,13,16-17H2,1H3
InChIKeyMTLRDIIRELELAX-UHFFFAOYSA-N
MW495.57 g/mol
LogP7.36
Rot. Bonds8

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

5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 159359235) has the molecular formula C32H27F2NO2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one
PubChem CID159359235
Molecular FormulaC32H27F2NO2
Molecular Weight495.57 g/mol
Exact Mass495.20
IUPAC Name5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one
SMILESCc1ccccc1-c1cccnc1C(CC(=O)CC1=CCc2ccc(O)cc21)Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H27F2NO2/c1-20-5-2-3-6-29(20)30-7-4-12-35-32(30)24(13-21-14-25(33)18-26(34)15-21)17-28(37)16-23-9-8-22-10-11-27(36)19-31(22)23/h2-7,9-12,14-15,18-19,24,36H,8,13,16-17H2,1H3
InChIKeyMTLRDIIRELELAX-UHFFFAOYSA-N
XLogP7.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one (CID 159359235) is 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one is Cc1ccccc1-c1cccnc1C(CC(=O)CC1=CCc2ccc(O)cc21)Cc1cc(F)cc(F)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one?
The InChIKey is MTLRDIIRELELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2NO2/c1-20-5-2-3-6-29(20)30-7-4-12-35-32(30)24(13-21-14-25(33)18-26(34)15-21)17-28(37)16-23-9-8-22-10-11-27(36)19-31(22)23/h2-7,9-12,14-15,18-19,24,36H,8,13,16-17H2,1H3.
What are the key properties of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one?
5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one has a molecular weight of 495.57 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(2-methylphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159359235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).