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

C27H16ClF4N5O3 — CID 127041027

IUPAC3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(OC(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H16ClF4N5O3/c28-20-13-17(6-9-21(20)29)26(39)35-18-3-1-2-16(12-18)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-19(8-5-15)40-27(30,31)32/h1-14H,(H,35,39)(H,33,36,38)
InChIKeyRRNCJUFRKVGEQX-UHFFFAOYSA-N
MW569.90 g/mol
LogP6.59
Rot. Bonds6

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

3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide (PubChem CID 127041027) has the molecular formula C27H16ClF4N5O3 and a molecular weight of 569.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
PubChem CID127041027
Molecular FormulaC27H16ClF4N5O3
Molecular Weight569.90 g/mol
Exact Mass569.09
IUPAC Name3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(OC(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H16ClF4N5O3/c28-20-13-17(6-9-21(20)29)26(39)35-18-3-1-2-16(12-18)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-19(8-5-15)40-27(30,31)32/h1-14H,(H,35,39)(H,33,36,38)
InChIKeyRRNCJUFRKVGEQX-UHFFFAOYSA-N
XLogP6.59
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.90
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide (CID 127041027) is 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)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-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide is O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(OC(F)(F)F)cc4)nccn23)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
The InChIKey is RRNCJUFRKVGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF4N5O3/c28-20-13-17(6-9-21(20)29)26(39)35-18-3-1-2-16(12-18)22-14-34-24-23(33-10-11-37(22)24)36-25(38)15-4-7-19(8-5-15)40-27(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-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide?
3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide has a molecular weight of 569.90 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[8-[[4-(trifluoromethoxy)benzoyl]amino]imidazo[1,2-a]pyrazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 127041027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).