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

C29H18ClF5N4O2 — CID 176619594

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619594) has the molecular formula C29H18ClF5N4O2 and a molecular weight of 584.93 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-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-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619594
• Molecular Formula: C29H18ClF5N4O2
• Molecular Weight: 584.93 g/mol
• Exact Mass: 584.10
• IUPAC Name: N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(C2=CN3CCN=C3C=C2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H18ClF5N4O2/c30-22-3-2-18(31)12-20(22)26-25-21(28(41)38-26)9-15(14-1-4-24-36-5-6-39(24)13-14)10-23(25)37-27(40)16-7-17(29(33,34)35)11-19(32)8-16/h1-4,7-13,26H,5-6H2,(H,37,40)(H,38,41)/t26-/m0/s1
• InChIKey: QBTIXCWDGMTNKQ-SANMLTNESA-N
• XLogP: 6.35
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-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-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619594) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-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-(2,3-dihydroimidazo[1,2-a]pyridin-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-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(C2=CN3CCN=C3C=C2)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-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is QBTIXCWDGMTNKQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H18ClF5N4O2/c30-22-3-2-18(31)12-20(22)26-25-21(28(41)38-26)9-15(14-1-4-24-36-5-6-39(24)13-14)10-23(25)37-27(40)16-7-17(29(33,34)35)11-19(32)8-16/h1-4,7-13,26H,5-6H2,(H,37,40)(H,38,41)/t26-/m0/s1.

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

N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 584.93 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2,3-dihydroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).