1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

C28H25ClFN5O2 — CID 166165880

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCCCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-9-10-35(28(33)37)25-6-5-17(11-23(25)29)20-14-19(30)15-21(27(20)36)18-12-24-22(16-31-32-24)26(13-18)34-7-3-2-4-8-34/h5-6,9-16,36H,2-4,7-8H2,1H3,(H,31,32)
InChIKeyUGKRZMXZEPMHAV-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.87
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165880) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165880
Molecular FormulaC28H25ClFN5O2
Molecular Weight517.99 g/mol
Exact Mass517.17
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCCCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-9-10-35(28(33)37)25-6-5-17(11-23(25)29)20-14-19(30)15-21(27(20)36)18-12-24-22(16-31-32-24)26(13-18)34-7-3-2-4-8-34/h5-6,9-16,36H,2-4,7-8H2,1H3,(H,31,32)
InChIKeyUGKRZMXZEPMHAV-UHFFFAOYSA-N
XLogP5.87
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (CID 166165880) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCCCC5)c5cn[nH]c5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is UGKRZMXZEPMHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c1-33-9-10-35(28(33)37)25-6-5-17(11-23(25)29)20-14-19(30)15-21(27(20)36)18-12-24-22(16-31-32-24)26(13-18)34-7-3-2-4-8-34/h5-6,9-16,36H,2-4,7-8H2,1H3,(H,31,32).
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 517.99 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperidin-1-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).