N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide

C29H28Cl2FN3O5 — CID 150029434

About N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide

N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide (PubChem CID 150029434) has the molecular formula C29H28Cl2FN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
• PubChem CID: 150029434
• Molecular Formula: C29H28Cl2FN3O5
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.14
• IUPAC Name: N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
• SMILES: COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCNC(=O)C1CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H28Cl2FN3O5/c1-28(38,15-39-2)19-11-23-25(24(32)12-19)29(18-5-7-20(30)8-6-18,40-16-34-26(36)17-3-4-17)35(27(23)37)14-22-10-9-21(31)13-33-22/h5-13,17,38H,3-4,14-16H2,1-2H3,(H,34,36)/t28?,29-/m1/s1
• InChIKey: DGYDWHBZSCEHEK-YPJJGMIRSA-N
• XLogP: 4.74
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide?

The IUPAC name of N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide (CID 150029434) is N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide is COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCNC(=O)C1CC1)c1ccc(Cl)cc1.

What is the InChIKey of N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide?

The InChIKey is DGYDWHBZSCEHEK-YPJJGMIRSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O5/c1-28(38,15-39-2)19-11-23-25(24(32)12-19)29(18-5-7-20(30)8-6-18,40-16-34-26(36)17-3-4-17)35(27(23)37)14-22-10-9-21(31)13-33-22/h5-13,17,38H,3-4,14-16H2,1-2H3,(H,34,36)/t28?,29-/m1/s1.

What are the key properties of N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide?

N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide has a molecular weight of 588.46 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxy-1-methoxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide is sourced from PubChem (CID 150029434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).