(2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide

C26H22Cl2FN3O4 — CID 164901064

About (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide

(2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide (PubChem CID 164901064) has the molecular formula C26H22Cl2FN3O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
• PubChem CID: 164901064
• Molecular Formula: C26H22Cl2FN3O4
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.10
• IUPAC Name: (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide
• SMILES: CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC[C@@H](C)C(N)=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H22Cl2FN3O4/c1-14(24(30)34)13-36-26(17-3-5-18(27)6-4-17)23-21(9-16(15(2)33)10-22(23)29)25(35)32(26)12-20-8-7-19(28)11-31-20/h3-11,14H,12-13H2,1-2H3,(H2,30,34)/t14-,26-/m1/s1
• InChIKey: JTSHVYHTDPDNLX-IYJVBRSBSA-N
• XLogP: 4.73
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?

The IUPAC name of (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide (CID 164901064) is (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide.

What is the SMILES notation for (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?

The canonical SMILES for (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide is CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC[C@@H](C)C(N)=O)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?

The InChIKey is JTSHVYHTDPDNLX-IYJVBRSBSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O4/c1-14(24(30)34)13-36-26(17-3-5-18(27)6-4-17)23-21(9-16(15(2)33)10-22(23)29)25(35)32(26)12-20-8-7-19(28)11-31-20/h3-11,14H,12-13H2,1-2H3,(H2,30,34)/t14-,26-/m1/s1.

What are the key properties of (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide?

(2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide has a molecular weight of 530.38 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(1R)-5-acetyl-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxy-2-methylpropanamide is sourced from PubChem (CID 164901064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).