1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

C25H19BrCl2FN3O3 — CID 135283101

About 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 135283101) has the molecular formula C25H19BrCl2FN3O3 and a molecular weight of 579.25 g/mol. Its IUPAC name is 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
• PubChem CID: 135283101
• Molecular Formula: C25H19BrCl2FN3O3
• Molecular Weight: 579.25 g/mol
• Exact Mass: 577.00
• IUPAC Name: 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
• SMILES: NC(=O)C1(COC2(c3ccc(Cl)cc3)c3c(F)cc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C25H19BrCl2FN3O3/c26-15-9-19-21(20(29)10-15)25(14-1-3-16(27)4-2-14,35-13-24(7-8-24)23(30)34)32(22(19)33)12-18-6-5-17(28)11-31-18/h1-6,9-11H,7-8,12-13H2,(H2,30,34)
• InChIKey: SMKGYMRHYOIBIL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.25
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (CID 135283101) is 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is NC(=O)C1(COC2(c3ccc(Cl)cc3)c3c(F)cc(Br)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1.

What is the InChIKey of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?

The InChIKey is SMKGYMRHYOIBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2FN3O3/c26-15-9-19-21(20(29)10-15)25(14-1-3-16(27)4-2-14,35-13-24(7-8-24)23(30)34)32(22(19)33)12-18-6-5-17(28)11-31-18/h1-6,9-11H,7-8,12-13H2,(H2,30,34).

What are the key properties of 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?

1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 579.25 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-bromo-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135283101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).