1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C28H26ClFN4O3 — CID 166167252

About 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166167252) has the molecular formula C28H26ClFN4O3 and a molecular weight of 520.99 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
• PubChem CID: 166167252
• Molecular Formula: C28H26ClFN4O3
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCC(O)(C6CC6)C5)c4)c3O)cc2Cl)c1=O
• InChI: InChI=1S/C28H26ClFN4O3/c1-32-10-11-34(27(32)36)24-5-2-17(12-23(24)29)21-14-20(30)15-22(26(21)35)18-6-8-31-25(13-18)33-9-7-28(37,16-33)19-3-4-19/h2,5-6,8,10-15,19,35,37H,3-4,7,9,16H2,1H3
• InChIKey: AELVVOSFTQZVHZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166167252) is 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCC(O)(C6CC6)C5)c4)c3O)cc2Cl)c1=O.

What is the InChIKey of 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?

The InChIKey is AELVVOSFTQZVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3/c1-32-10-11-34(27(32)36)24-5-2-17(12-23(24)29)21-14-20(30)15-22(26(21)35)18-6-8-31-25(13-18)33-9-7-28(37,16-33)19-3-4-19/h2,5-6,8,10-15,19,35,37H,3-4,7,9,16H2,1H3.

What are the key properties of 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?

1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 520.99 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).