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

C27H16ClF4N5O2 — CID 127040683

IUPAC3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(C(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H16ClF4N5O2/c28-20-13-17(6-9-21(20)29)26(39)35-19-3-1-2-16(12-19)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-18(8-5-15)27(30,31)32/h1-14H,(H,35,39)(H,33,36,38)
InChIKeyVQLIWVSRAMXRFO-UHFFFAOYSA-N
MW553.90 g/mol
LogP6.71
Rot. Bonds5

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

3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide (PubChem CID 127040683) has the molecular formula C27H16ClF4N5O2 and a molecular weight of 553.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
PubChem CID127040683
Molecular FormulaC27H16ClF4N5O2
Molecular Weight553.90 g/mol
Exact Mass553.09
IUPAC Name3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(C(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H16ClF4N5O2/c28-20-13-17(6-9-21(20)29)26(39)35-19-3-1-2-16(12-19)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-18(8-5-15)27(30,31)32/h1-14H,(H,35,39)(H,33,36,38)
InChIKeyVQLIWVSRAMXRFO-UHFFFAOYSA-N
XLogP6.71
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.90
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748028
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
DDR1/2 inhibitor 5n
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]pyridin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24827068
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
2-chloro-5-nitro-N-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzamide
CID 168290882
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748359

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide (CID 127040683) is 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(C(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The InChIKey is VQLIWVSRAMXRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF4N5O2/c28-20-13-17(6-9-21(20)29)26(39)35-19-3-1-2-16(12-19)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-18(8-5-15)27(30,31)32/h1-14H,(H,35,39)(H,33,36,38).
What are the key properties of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide has a molecular weight of 553.90 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 127040683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).