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

C33H29F2N3O2 — CID 157379815

IUPAC(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one
SMILESCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H29F2N3O2/c1-20-10-31-32(11-21(20)2)38(19-37-31)18-29(40)16-26(12-23-13-27(34)17-28(35)14-23)33-30(8-5-9-36-33)25-7-4-6-24(15-25)22(3)39/h4-11,13-15,17,19,26H,12,16,18H2,1-3H3/t26-/m1/s1
InChIKeyFBJTVENIALUKRU-AREMUKBSSA-N
MW537.61 g/mol
LogP7.18
Rot. Bonds9

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

(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one (PubChem CID 157379815) has the molecular formula C33H29F2N3O2 and a molecular weight of 537.61 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one
PubChem CID157379815
Molecular FormulaC33H29F2N3O2
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Name(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one
SMILESCC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H29F2N3O2/c1-20-10-31-32(11-21(20)2)38(19-37-31)18-29(40)16-26(12-23-13-27(34)17-28(35)14-23)33-30(8-5-9-36-33)25-7-4-6-24(15-25)22(3)39/h4-11,13-15,17,19,26H,12,16,18H2,1-3H3/t26-/m1/s1
InChIKeyFBJTVENIALUKRU-AREMUKBSSA-N
XLogP7.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
CID 160868764
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 144505810
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 157439157
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one
CID 157314994
4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
CID 157097939
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 162163044
5-[2-[(2R)-5-(3-cyano-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157399885
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 158276592
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylquinolin-6-yl)-2-pyridinyl]pentan-2-one
CID 158650145
5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159427527
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 158495441
(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]pentan-2-one
CID 157211775

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one (CID 157379815) is (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one is CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one?
The InChIKey is FBJTVENIALUKRU-AREMUKBSSA-N. The full InChI is InChI=1S/C33H29F2N3O2/c1-20-10-31-32(11-21(20)2)38(19-37-31)18-29(40)16-26(12-23-13-27(34)17-28(35)14-23)33-30(8-5-9-36-33)25-7-4-6-24(15-25)22(3)39/h4-11,13-15,17,19,26H,12,16,18H2,1-3H3/t26-/m1/s1.
What are the key properties of (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one?
(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one has a molecular weight of 537.61 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one is sourced from PubChem (CID 157379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).