N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H15ClF5N5O2 — CID 166821758

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821758) has the molecular formula C28H15ClF5N5O2 and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821758
• Molecular Formula: C28H15ClF5N5O2
• Molecular Weight: 583.90 g/mol
• Exact Mass: 583.08
• IUPAC Name: N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2cn3ccnc3cn2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H15ClF5N5O2/c29-20-2-1-16(30)10-18(20)25-24-19(27(41)38-25)7-13(22-12-39-4-3-35-23(39)11-36-22)8-21(24)37-26(40)14-5-15(28(32,33)34)9-17(31)6-14/h1-12,25H,(H,37,40)(H,38,41)/t25-/m1/s1
• InChIKey: YCEQSNSFTVEOAI-RUZDIDTESA-N
• XLogP: 6.43
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.90
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821758) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cn3ccnc3cn2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is YCEQSNSFTVEOAI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H15ClF5N5O2/c29-20-2-1-16(30)10-18(20)25-24-19(27(41)38-25)7-13(22-12-39-4-3-35-23(39)11-36-22)8-21(24)37-26(40)14-5-15(28(32,33)34)9-17(31)6-14/h1-12,25H,(H,37,40)(H,38,41)/t25-/m1/s1.

What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 583.90 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyrazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).