2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide

C31H31FN4O3 — CID 155379532

IUPAC2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)N(C)C)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H31FN4O3/c1-18-22(21-14-26(32)25(16-33)29(15-21)39-5)8-6-9-23(18)24-10-7-11-27(19(24)2)35-30(37)28-13-12-20(17-34-28)31(38)36(3)4/h6-15,17H,16,33H2,1-5H3,(H,35,37)
InChIKeyHWIFPJWSKQWFSS-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.59
Rot. Bonds7

About 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide

2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide (PubChem CID 155379532) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide
PubChem CID155379532
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)N(C)C)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H31FN4O3/c1-18-22(21-14-26(32)25(16-33)29(15-21)39-5)8-6-9-23(18)24-10-7-11-27(19(24)2)35-30(37)28-13-12-20(17-34-28)31(38)36(3)4/h6-15,17H,16,33H2,1-5H3,(H,35,37)
InChIKeyHWIFPJWSKQWFSS-UHFFFAOYSA-N
XLogP5.59
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide (CID 155379532) is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)N(C)C)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide?
The InChIKey is HWIFPJWSKQWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-18-22(21-14-26(32)25(16-33)29(15-21)39-5)8-6-9-23(18)24-10-7-11-27(19(24)2)35-30(37)28-13-12-20(17-34-28)31(38)36(3)4/h6-15,17H,16,33H2,1-5H3,(H,35,37).
What are the key properties of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide?
2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide has a molecular weight of 526.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-N,5-N-dimethylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 155379532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).