N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide

C29H28Cl2FN3O4 — CID 135282188

About N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide

N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide (PubChem CID 135282188) has the molecular formula C29H28Cl2FN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide
• PubChem CID: 135282188
• Molecular Formula: C29H28Cl2FN3O4
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.14
• IUPAC Name: N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide
• SMILES: CC(=O)NC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C29H28Cl2FN3O4/c1-17(36)34-28(10-11-28)16-39-29(18-4-6-20(30)7-5-18)25-23(12-19(13-24(25)32)27(2,3)38)26(37)35(29)15-22-9-8-21(31)14-33-22/h4-9,12-14,38H,10-11,15-16H2,1-3H3,(H,34,36)/t29-/m1/s1
• InChIKey: KFWSOJISXOXFIH-GDLZYMKVSA-N
• XLogP: 5.30
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide (CID 135282188) is N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide.

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

The canonical SMILES for N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide is CC(=O)NC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1.

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

The InChIKey is KFWSOJISXOXFIH-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O4/c1-17(36)34-28(10-11-28)16-39-29(18-4-6-20(30)7-5-18)25-23(12-19(13-24(25)32)27(2,3)38)26(37)35(29)15-22-9-8-21(31)14-33-22/h4-9,12-14,38H,10-11,15-16H2,1-3H3,(H,34,36)/t29-/m1/s1.

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

N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide has a molecular weight of 572.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropyl]acetamide is sourced from PubChem (CID 135282188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).