1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one

C29H31ClFN5O2 — CID 166165666

IUPAC1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)nc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H31ClFN5O2/c1-29(2,3)35-13-11-34(12-14-35)21-7-5-6-20(16-21)26-27(37)22(18-25(31)32-26)19-8-9-24(23(30)17-19)36-15-10-33(4)28(36)38/h5-10,15-18,37H,11-14H2,1-4H3
InChIKeyHQUZVUZEJVVSBT-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.32
Rot. Bonds4

About 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165666) has the molecular formula C29H31ClFN5O2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165666
Molecular FormulaC29H31ClFN5O2
Molecular Weight536.05 g/mol
Exact Mass535.22
IUPAC Name1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)nc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C29H31ClFN5O2/c1-29(2,3)35-13-11-34(12-14-35)21-7-5-6-20(16-21)26-27(37)22(18-25(31)32-26)19-8-9-24(23(30)17-19)36-15-10-33(4)28(36)38/h5-10,15-18,37H,11-14H2,1-4H3
InChIKeyHQUZVUZEJVVSBT-UHFFFAOYSA-N
XLogP5.32
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165666) is 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)nc(-c4cccc(N5CCN(C(C)(C)C)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is HQUZVUZEJVVSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2/c1-29(2,3)35-13-11-34(12-14-35)21-7-5-6-20(16-21)26-27(37)22(18-25(31)32-26)19-8-9-24(23(30)17-19)36-15-10-33(4)28(36)38/h5-10,15-18,37H,11-14H2,1-4H3.
What are the key properties of 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 536.05 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(4-tert-butylpiperazin-1-yl)phenyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).