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

C28H14ClF6N5O2 — CID 166822101

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822101) has the molecular formula C28H14ClF6N5O2 and a molecular weight of 601.89 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822101
• Molecular Formula: C28H14ClF6N5O2
• Molecular Weight: 601.89 g/mol
• Exact Mass: 601.07
• IUPAC Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2cn3c(F)cnc3cn2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H14ClF6N5O2/c29-19-2-1-15(30)8-17(19)25-24-18(27(42)39-25)5-12(21-11-40-22(32)9-37-23(40)10-36-21)6-20(24)38-26(41)13-3-14(28(33,34)35)7-16(31)4-13/h1-11,25H,(H,38,41)(H,39,42)/t25-/m0/s1
• InChIKey: RNZOYJOPQPUBPU-VWLOTQADSA-N
• XLogP: 6.57
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.89
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822101) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[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-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cn3c(F)cnc3cn2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is RNZOYJOPQPUBPU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H14ClF6N5O2/c29-19-2-1-15(30)8-17(19)25-24-18(27(42)39-25)5-12(21-11-40-22(32)9-37-23(40)10-36-21)6-20(24)38-26(41)13-3-14(28(33,34)35)7-16(31)4-13/h1-11,25H,(H,38,41)(H,39,42)/t25-/m0/s1.

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 601.89 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(3-fluoroimidazo[1,2-a]pyrazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).