4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one

C29H31ClFN5O3 — CID 166165801

IUPAC4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc(=O)n2C)CC1
InChIInChI=1S/C29H31ClFN5O3/c1-18(2)34-8-10-35(11-9-34)26-14-20(15-27(37)33(26)4)23-17-21(31)16-22(28(23)38)19-5-6-25(24(30)13-19)36-12-7-32(3)29(36)39/h5-7,12-18,38H,8-11H2,1-4H3
InChIKeyQBCFHOQAARDQSG-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.24
Rot. Bonds5

About 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one

4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one (PubChem CID 166165801) has the molecular formula C29H31ClFN5O3 and a molecular weight of 552.05 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one
PubChem CID166165801
Molecular FormulaC29H31ClFN5O3
Molecular Weight552.05 g/mol
Exact Mass551.21
IUPAC Name4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one
SMILESCC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc(=O)n2C)CC1
InChIInChI=1S/C29H31ClFN5O3/c1-18(2)34-8-10-35(11-9-34)26-14-20(15-27(37)33(26)4)23-17-21(31)16-22(28(23)38)19-5-6-25(24(30)13-19)36-12-7-32(3)29(36)39/h5-7,12-18,38H,8-11H2,1-4H3
InChIKeyQBCFHOQAARDQSG-UHFFFAOYSA-N
XLogP4.24
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one?
The IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one (CID 166165801) is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one.
What is the SMILES notation for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one?
The canonical SMILES for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one is CC(C)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc(=O)n2C)CC1.
What is the InChIKey of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one?
The InChIKey is QBCFHOQAARDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3/c1-18(2)34-8-10-35(11-9-34)26-14-20(15-27(37)33(26)4)23-17-21(31)16-22(28(23)38)19-5-6-25(24(30)13-19)36-12-7-32(3)29(36)39/h5-7,12-18,38H,8-11H2,1-4H3.
What are the key properties of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one?
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one has a molecular weight of 552.05 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyridin-2-one is sourced from PubChem (CID 166165801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).