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

C33H26ClF2NO3 — CID 157078673

IUPAC(4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESCC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)ccc1Cl
InChIInChI=1S/C33H26ClF2NO3/c1-19(38)30-16-23(7-9-32(30)34)29-3-2-10-37-33(29)24(11-20-12-25(35)17-26(36)13-20)15-28(40)14-22-5-4-21-6-8-27(39)18-31(21)22/h2-3,5-10,12-13,16-18,24,39H,4,11,14-15H2,1H3/t24-/m1/s1
InChIKeyCRFWTMGIIYQDHK-XMMPIXPASA-N
MW558.02 g/mol
LogP7.90
Rot. Bonds9

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

(4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (PubChem CID 157078673) has the molecular formula C33H26ClF2NO3 and a molecular weight of 558.02 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
PubChem CID157078673
Molecular FormulaC33H26ClF2NO3
Molecular Weight558.02 g/mol
Exact Mass557.16
IUPAC Name(4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
SMILESCC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)ccc1Cl
InChIInChI=1S/C33H26ClF2NO3/c1-19(38)30-16-23(7-9-32(30)34)29-3-2-10-37-33(29)24(11-20-12-25(35)17-26(36)13-20)15-28(40)14-22-5-4-21-6-8-27(39)18-31(21)22/h2-3,5-10,12-13,16-18,24,39H,4,11,14-15H2,1H3/t24-/m1/s1
InChIKeyCRFWTMGIIYQDHK-XMMPIXPASA-N
XLogP7.90
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.02
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chloro-2-hydroxy-5-methylphenyl)-1-(3-fluoro-4-pyridinyl)ethanone
CID 58148225
3-(3,5-Difluorophenyl)-5-hydroxy-2-(pyridin-3-yl)-1H-inden-1-one
CID 70312787
3-(3,5-difluorophenyl)-6-hydroxy-2-(pyridin-3-yl)-1H-inden-1-one
CID 70317432
3-(6-Chloropyridin-3-yl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271454
(3R)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one
CID 123838132
4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 136166889
4-[4-[(3Z)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 136367915
3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
CID 148017856
2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
CID 148164883
(4R)-4-[3-(4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
CID 148430832
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
CID 148673011
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
CID 149265679

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one (CID 157078673) is (4R)-4-[3-(3-acetyl-4-chlorophenyl)-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-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)ccc1Cl.
What is the InChIKey of (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
The InChIKey is CRFWTMGIIYQDHK-XMMPIXPASA-N. The full InChI is InChI=1S/C33H26ClF2NO3/c1-19(38)30-16-23(7-9-32(30)34)29-3-2-10-37-33(29)24(11-20-12-25(35)17-26(36)13-20)15-28(40)14-22-5-4-21-6-8-27(39)18-31(21)22/h2-3,5-10,12-13,16-18,24,39H,4,11,14-15H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one?
(4R)-4-[3-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one has a molecular weight of 558.02 g/mol, XLogP of 7.90, 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-acetyl-4-chlorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 157078673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).