(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide

C26H19ClF2N4O3 — CID 176619433

About (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide

(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (PubChem CID 176619433) has the molecular formula C26H19ClF2N4O3 and a molecular weight of 508.91 g/mol. Its IUPAC name is (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
• PubChem CID: 176619433
• Molecular Formula: C26H19ClF2N4O3
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.11
• IUPAC Name: (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
• SMILES: N#CCCc1cc(NC(=O)N2C[C@H](O)c3cc(F)ccc32)c2c(c1)C(=O)N[C@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H19ClF2N4O3/c27-19-5-3-14(28)10-16(19)24-23-18(25(35)32-24)8-13(2-1-7-30)9-20(23)31-26(36)33-12-22(34)17-11-15(29)4-6-21(17)33/h3-6,8-11,22,24,34H,1-2,12H2,(H,31,36)(H,32,35)/t22-,24-/m0/s1
• InChIKey: JWJSRZHBKYIGNO-UPVQGACJSA-N
• XLogP: 4.99
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?

The IUPAC name of (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (CID 176619433) is (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.

What is the SMILES notation for (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?

The canonical SMILES for (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is N#CCCc1cc(NC(=O)N2C[C@H](O)c3cc(F)ccc32)c2c(c1)C(=O)N[C@H]2c1cc(F)ccc1Cl.

What is the InChIKey of (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?

The InChIKey is JWJSRZHBKYIGNO-UPVQGACJSA-N. The full InChI is InChI=1S/C26H19ClF2N4O3/c27-19-5-3-14(28)10-16(19)24-23-18(25(35)32-24)8-13(2-1-7-30)9-20(23)31-26(36)33-12-22(34)17-11-15(29)4-6-21(17)33/h3-6,8-11,22,24,34H,1-2,12H2,(H,31,36)(H,32,35)/t22-,24-/m0/s1.

What are the key properties of (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?

(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide has a molecular weight of 508.91 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(2-cyanoethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 176619433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).