5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

C29H24F2N4O — CID 158467023

IUPAC5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
SMILESCc1ccc(-c2nccnc2C(CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H24F2N4O/c1-18-6-8-20(9-7-18)28-29(33-11-10-32-28)21(12-19-13-22(30)16-23(31)14-19)15-24(36)17-27-25-4-2-3-5-26(25)34-35-27/h2-11,13-14,16,21H,12,15,17H2,1H3,(H,34,35)
InChIKeyVHBKCLGRXWUAIQ-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.13
Rot. Bonds8

About 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (PubChem CID 158467023) has the molecular formula C29H24F2N4O and a molecular weight of 482.53 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
PubChem CID158467023
Molecular FormulaC29H24F2N4O
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
SMILESCc1ccc(-c2nccnc2C(CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H24F2N4O/c1-18-6-8-20(9-7-18)28-29(33-11-10-32-28)21(12-19-13-22(30)16-23(31)14-19)15-24(36)17-27-25-4-2-3-5-26(25)34-35-27/h2-11,13-14,16,21H,12,15,17H2,1H3,(H,34,35)
InChIKeyVHBKCLGRXWUAIQ-UHFFFAOYSA-N
XLogP6.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(2H-indazol-3-yl)acetamide
CID 135215852
N-[2-(3,5-difluorophenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-2H-indazol-3-yl)acetamide
CID 135215711
ethyl 4-(2H-indazol-3-yl)-3-oxobutanoate
CID 147446393
2-[1-tert-butylsulfinyl-3-(3,5-difluorophenyl)propan-2-yl]-3-(4-chlorophenyl)pyrazine;1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethanamine;4-[3-(4-chlorophenyl)pyrazin-2-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;2-(6-hydroxy-3H-inden-1-yl)acetic acid;methane;molecular hydrogen
CID 157200011
(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxyphenyl)-2-pyridinyl]pentan-2-one
CID 157220268
(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
3-[[2-(2H-indazol-3-yl)acetyl]amino]-2-(4-methylphenyl)propanoic acid
CID 146090589
3-[2-(4-fluorophenyl)ethyl]-2H-indazole
CID 141075671
ethyl 2-(2H-indazol-3-yl)acetate;2-(2H-indazol-3-yl)acetic acid
CID 158451727
3-[[2-(2H-indazol-3-yl)acetyl]amino]butanoic acid
CID 119221464
3-[2-[(2R)-5-(3-acetylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
CID 160868764
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-(3-pyridin-3-yl-2-pyridinyl)pentan-2-one
CID 152945139

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The IUPAC name of 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (CID 158467023) is 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is Cc1ccc(-c2nccnc2C(CC(=O)Cc2[nH]nc3ccccc23)Cc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The InChIKey is VHBKCLGRXWUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O/c1-18-6-8-20(9-7-18)28-29(33-11-10-32-28)21(12-19-13-22(30)16-23(31)14-19)15-24(36)17-27-25-4-2-3-5-26(25)34-35-27/h2-11,13-14,16,21H,12,15,17H2,1H3,(H,34,35).
What are the key properties of 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one has a molecular weight of 482.53 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-(2H-indazol-3-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is sourced from PubChem (CID 158467023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).