N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide

C28H26FN3O2 — CID 155288389

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncc4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN3O2/c1-17-21(20-14-25(29)24(16-30)27(15-20)34-3)6-4-7-22(17)23-8-5-9-26(18(23)2)32-28(33)19-10-12-31-13-11-19/h4-15H,16,30H2,1-3H3,(H,32,33)
InChIKeyZUJJTKQYALHJJB-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.89
Rot. Bonds6

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide (PubChem CID 155288389) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide
PubChem CID155288389
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncc4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN3O2/c1-17-21(20-14-25(29)24(16-30)27(15-20)34-3)6-4-7-22(17)23-8-5-9-26(18(23)2)32-28(33)19-10-12-31-13-11-19/h4-15H,16,30H2,1-3H3,(H,32,33)
InChIKeyZUJJTKQYALHJJB-UHFFFAOYSA-N
XLogP5.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide (CID 155288389) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncc4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide?
The InChIKey is ZUJJTKQYALHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-17-21(20-14-25(29)24(16-30)27(15-20)34-3)6-4-7-22(17)23-8-5-9-26(18(23)2)32-28(33)19-10-12-31-13-11-19/h4-15H,16,30H2,1-3H3,(H,32,33).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 155288389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).