4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H21ClF3N5O2 — CID 127025028

IUPAC4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)c1
InChIInChI=1S/C29H21ClF3N5O2/c1-16-10-17(2)12-20(11-16)28(40)37-25-26-35-15-24(38(26)9-8-34-25)18-4-3-5-21(13-18)36-27(39)19-6-7-23(30)22(14-19)29(31,32)33/h3-15H,1-2H3,(H,36,39)(H,34,37,40)
InChIKeyVLKLFIDBSQNJJH-UHFFFAOYSA-N
MW563.97 g/mol
LogP7.19
Rot. Bonds5

About 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127025028) has the molecular formula C29H21ClF3N5O2 and a molecular weight of 563.97 g/mol. Its IUPAC name is 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID127025028
Molecular FormulaC29H21ClF3N5O2
Molecular Weight563.97 g/mol
Exact Mass563.13
IUPAC Name4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)c1
InChIInChI=1S/C29H21ClF3N5O2/c1-16-10-17(2)12-20(11-16)28(40)37-25-26-35-15-24(38(26)9-8-34-25)18-4-3-5-21(13-18)36-27(39)19-6-7-23(30)22(14-19)29(31,32)33/h3-15H,1-2H3,(H,36,39)(H,34,37,40)
InChIKeyVLKLFIDBSQNJJH-UHFFFAOYSA-N
XLogP7.19
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenyl-acetamide
CID 11328255
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
4-(tert-Butyl)-N-(3-(8-(phenylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)benzamide
CID 11397050
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-4-isopropyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide
CID 134693894
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 24825841
3-(Imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24826558
3-(Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24827068
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
2-chloro-5-nitro-N-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzamide
CID 168290882

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 127025028) is 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(C)cc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)c5ccc(Cl)c(C(F)(F)F)c5)c4)cnc23)c1.
What is the InChIKey of 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VLKLFIDBSQNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O2/c1-16-10-17(2)12-20(11-16)28(40)37-25-26-35-15-24(38(26)9-8-34-25)18-4-3-5-21(13-18)36-27(39)19-6-7-23(30)22(14-19)29(31,32)33/h3-15H,1-2H3,(H,36,39)(H,34,37,40).
What are the key properties of 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.97 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[8-[(3,5-dimethylbenzoyl)amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127025028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).