1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one

C27H26ClFN4O3 — CID 166165585

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165585) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
• PubChem CID: 166165585
• Molecular Formula: C27H26ClFN4O3
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
• SMILES: Cc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1CC[C@@](C)(O)C1
• InChI: InChI=1S/C27H26ClFN4O3/c1-16-24(32-7-6-27(2,36)15-32)11-18(14-30-16)21-13-19(29)12-20(25(21)34)17-4-5-23(22(28)10-17)33-9-8-31(3)26(33)35/h4-5,8-14,34,36H,6-7,15H2,1-3H3/t27-/m1/s1
• InChIKey: YBXIVPBNYVXKRR-HHHXNRCGSA-N
• XLogP: 4.67
• TPSA: 83.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165585) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is Cc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1CC[C@@](C)(O)C1.

What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?

The InChIKey is YBXIVPBNYVXKRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-16-24(32-7-6-27(2,36)15-32)11-18(14-30-16)21-13-19(29)12-20(25(21)34)17-4-5-23(22(28)10-17)33-9-8-31(3)26(33)35/h4-5,8-14,34,36H,6-7,15H2,1-3H3/t27-/m1/s1.

What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 508.98 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-6-methyl-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).