N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide

C29H28FN3O2 — CID 155288242

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccc(C)n4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H28FN3O2/c1-17-8-5-13-27(32-17)29(34)33-26-12-7-11-23(19(26)3)22-10-6-9-21(18(22)2)20-14-25(30)24(16-31)28(15-20)35-4/h5-15H,16,31H2,1-4H3,(H,33,34)
InChIKeyMYRMJHQHBXLLMK-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.20
Rot. Bonds6

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide (PubChem CID 155288242) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide
PubChem CID155288242
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccc(C)n4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H28FN3O2/c1-17-8-5-13-27(32-17)29(34)33-26-12-7-11-23(19(26)3)22-10-6-9-21(18(22)2)20-14-25(30)24(16-31)28(15-20)35-4/h5-15H,16,31H2,1-4H3,(H,33,34)
InChIKeyMYRMJHQHBXLLMK-UHFFFAOYSA-N
XLogP6.20
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.20
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]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide (CID 155288242) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cccc(C)n4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide?
The InChIKey is MYRMJHQHBXLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-17-8-5-13-27(32-17)29(34)33-26-12-7-11-23(19(26)3)22-10-6-9-21(18(22)2)20-14-25(30)24(16-31)28(15-20)35-4/h5-15H,16,31H2,1-4H3,(H,33,34).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methylpyridine-2-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 6.20, 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]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 155288242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).