methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

C27H25ClFN5O4 — CID 166165580

IUPACmethyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C27H25ClFN5O4/c1-31-7-12-34(26(31)36)23-4-3-17(13-22(23)28)20-15-19(29)16-21(25(20)35)18-5-6-30-24(14-18)32-8-10-33(11-9-32)27(37)38-2/h3-7,12-16,35H,8-11H2,1-2H3
InChIKeyHRMYBBVZMPTWDX-UHFFFAOYSA-N
MW537.98 g/mol
LogP4.29
Rot. Bonds4

About methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166165580) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID166165580
Molecular FormulaC27H25ClFN5O4
Molecular Weight537.98 g/mol
Exact Mass537.16
IUPAC Namemethyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)CC1
InChIInChI=1S/C27H25ClFN5O4/c1-31-7-12-34(26(31)36)23-4-3-17(13-22(23)28)20-15-19(29)16-21(25(20)35)18-5-6-30-24(14-18)32-8-10-33(11-9-32)27(37)38-2/h3-7,12-16,35H,8-11H2,1-2H3
InChIKeyHRMYBBVZMPTWDX-UHFFFAOYSA-N
XLogP4.29
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 166165580) is methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)CC1.
What is the InChIKey of methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HRMYBBVZMPTWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c1-31-7-12-34(26(31)36)23-4-3-17(13-22(23)28)20-15-19(29)16-21(25(20)35)18-5-6-30-24(14-18)32-8-10-33(11-9-32)27(37)38-2/h3-7,12-16,35H,8-11H2,1-2H3.
What are the key properties of methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 537.98 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166165580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).