N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide

C27H26ClFN6O3 — CID 166165838

IUPACN-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CCNCC2)n1
InChIInChI=1S/C27H26ClFN6O3/c1-16(36)31-24-12-18(13-25(32-24)34-7-5-30-6-8-34)21-15-19(29)14-20(26(21)37)17-3-4-23(22(28)11-17)35-10-9-33(2)27(35)38/h3-4,9-15,30,37H,5-8H2,1-2H3,(H,31,32,36)
InChIKeyGCFYDWJXGPPLBV-UHFFFAOYSA-N
MW537.00 g/mol
LogP3.77
Rot. Bonds5

About N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide

N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide (PubChem CID 166165838) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide
PubChem CID166165838
Molecular FormulaC27H26ClFN6O3
Molecular Weight537.00 g/mol
Exact Mass536.17
IUPAC NameN-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CCNCC2)n1
InChIInChI=1S/C27H26ClFN6O3/c1-16(36)31-24-12-18(13-25(32-24)34-7-5-30-6-8-34)21-15-19(29)14-20(26(21)37)17-3-4-23(22(28)11-17)35-10-9-33(2)27(35)38/h3-4,9-15,30,37H,5-8H2,1-2H3,(H,31,32,36)
InChIKeyGCFYDWJXGPPLBV-UHFFFAOYSA-N
XLogP3.77
TPSA104.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide (CID 166165838) is N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CCNCC2)n1.
What is the InChIKey of N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide?
The InChIKey is GCFYDWJXGPPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-16(36)31-24-12-18(13-25(32-24)34-7-5-30-6-8-34)21-15-19(29)14-20(26(21)37)17-3-4-23(22(28)11-17)35-10-9-33(2)27(35)38/h3-4,9-15,30,37H,5-8H2,1-2H3,(H,31,32,36).
What are the key properties of N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide?
N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide has a molecular weight of 537.00 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-piperazin-1-yl-2-pyridinyl]acetamide is sourced from PubChem (CID 166165838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).