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

C29H30ClFN4O3 — CID 166166952

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

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166952) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
• PubChem CID: 166166952
• Molecular Formula: C29H30ClFN4O3
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.20
• IUPAC Name: 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
• SMILES: COc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1C[C@H](C)C(C)(C)C1
• InChI: InChI=1S/C29H30ClFN4O3/c1-17-15-34(16-29(17,2)3)25-11-19(14-32-27(25)38-5)22-13-20(31)12-21(26(22)36)18-6-7-24(23(30)10-18)35-9-8-33(4)28(35)37/h6-14,17,36H,15-16H2,1-5H3/t17-/m0/s1
• InChIKey: TUGDGIIUHZATDA-KRWDZBQOSA-N
• XLogP: 5.89
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166166952) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.

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

The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is COc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1C[C@H](C)C(C)(C)C1.

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

The InChIKey is TUGDGIIUHZATDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-17-15-34(16-29(17,2)3)25-11-19(14-32-27(25)38-5)22-13-20(31)12-21(26(22)36)18-6-7-24(23(30)10-18)35-9-8-33(4)28(35)37/h6-14,17,36H,15-16H2,1-5H3/t17-/m0/s1.

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

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 537.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 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-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).