N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

C28H29FN4O4 — CID 146370920

IUPACN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C28H29FN4O4/c1-17(20-12-22(35-3)15-23(13-20)36-4)31-28(34)26-11-19(16-33-9-8-30-18(33)2)10-25(32-26)24-7-6-21(29)14-27(24)37-5/h6-15,17H,16H2,1-5H3,(H,31,34)
InChIKeyXAUBSSBUXMGFIK-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.96
Rot. Bonds9

About N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 146370920) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID146370920
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C28H29FN4O4/c1-17(20-12-22(35-3)15-23(13-20)36-4)31-28(34)26-11-19(16-33-9-8-30-18(33)2)10-25(32-26)24-7-6-21(29)14-27(24)37-5/h6-15,17H,16H2,1-5H3,(H,31,34)
InChIKeyXAUBSSBUXMGFIK-UHFFFAOYSA-N
XLogP4.96
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 146370920) is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is XAUBSSBUXMGFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-17(20-12-22(35-3)15-23(13-20)36-4)31-28(34)26-11-19(16-33-9-8-30-18(33)2)10-25(32-26)24-7-6-21(29)14-27(24)37-5/h6-15,17H,16H2,1-5H3,(H,31,34).
What are the key properties of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-(4-fluoro-2-methoxyphenyl)-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146370920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).