2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one

C29H27ClFN3O3 — CID 165082533

About 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one

2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one (PubChem CID 165082533) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one.

Molecular Properties

• Compound Name: 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one
• PubChem CID: 165082533
• Molecular Formula: C29H27ClFN3O3
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one
• SMILES: NC#Cc1ccc(CN2C(=O)c3cc(C(O)C4CCCCC4)cc(F)c3C2(O)c2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C29H27ClFN3O3/c30-22-9-7-21(8-10-22)29(37)26-24(14-20(15-25(26)31)27(35)19-4-2-1-3-5-19)28(36)34(29)17-23-11-6-18(12-13-32)16-33-23/h6-11,14-16,19,27,35,37H,1-5,17,32H2
• InChIKey: KLLKWRUZUFBVEJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 99.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one?

The IUPAC name of 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one (CID 165082533) is 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one.

What is the SMILES notation for 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one?

The canonical SMILES for 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one is NC#Cc1ccc(CN2C(=O)c3cc(C(O)C4CCCCC4)cc(F)c3C2(O)c2ccc(Cl)cc2)nc1.

What is the InChIKey of 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one?

The InChIKey is KLLKWRUZUFBVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c30-22-9-7-21(8-10-22)29(37)26-24(14-20(15-25(26)31)27(35)19-4-2-1-3-5-19)28(36)34(29)17-23-11-6-18(12-13-32)16-33-23/h6-11,14-16,19,27,35,37H,1-5,17,32H2.

What are the key properties of 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one?

2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one has a molecular weight of 520.00 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one is sourced from PubChem (CID 165082533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).