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

C33H27F2NO3 — CID 157078672

IUPAC(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H27F2NO3/c1-20(37)23-4-2-5-24(15-23)31-6-3-11-36-33(31)26(12-21-13-27(34)18-28(35)14-21)17-30(39)16-25-8-7-22-9-10-29(38)19-32(22)25/h2-6,8-11,13-15,18-19,26,38H,7,12,16-17H2,1H3/t26-/m1/s1
InChIKeyQTOTZEQGWFWBGY-AREMUKBSSA-N
MW523.58 g/mol
LogP7.25
Rot. Bonds9

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

(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (PubChem CID 157078672) has the molecular formula C33H27F2NO3 and a molecular weight of 523.58 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
PubChem CID157078672
Molecular FormulaC33H27F2NO3
Molecular Weight523.58 g/mol
Exact Mass523.20
IUPAC Name(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H27F2NO3/c1-20(37)23-4-2-5-24(15-23)31-6-3-11-36-33(31)26(12-21-13-27(34)18-28(35)14-21)17-30(39)16-25-8-7-22-9-10-29(38)19-32(22)25/h2-6,8-11,13-15,18-19,26,38H,7,12,16-17H2,1H3/t26-/m1/s1
InChIKeyQTOTZEQGWFWBGY-AREMUKBSSA-N
XLogP7.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (CID 157078672) is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The InChIKey is QTOTZEQGWFWBGY-AREMUKBSSA-N. The full InChI is InChI=1S/C33H27F2NO3/c1-20(37)23-4-2-5-24(15-23)31-6-3-11-36-33(31)26(12-21-13-27(34)18-28(35)14-21)17-30(39)16-25-8-7-22-9-10-29(38)19-32(22)25/h2-6,8-11,13-15,18-19,26,38H,7,12,16-17H2,1H3/t26-/m1/s1.
What are the key properties of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one has a molecular weight of 523.58 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 157078672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).