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

C29H27FN4O3 — CID 155379243

IUPAC2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H27FN4O3/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)34-29(36)26-11-10-18(15-33-26)28(32)35/h4-13,15H,14,31H2,1-3H3,(H2,32,35)(H,34,36)
InChIKeySATOJTFAOXTDSL-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.99
Rot. Bonds7

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

2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide (PubChem CID 155379243) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
PubChem CID155379243
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H27FN4O3/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)34-29(36)26-11-10-18(15-33-26)28(32)35/h4-13,15H,14,31H2,1-3H3,(H2,32,35)(H,34,36)
InChIKeySATOJTFAOXTDSL-UHFFFAOYSA-N
XLogP4.99
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.99
H-Bond Donors ≤ 53
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]pyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide (CID 155379243) is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(N)=O)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]pyridine-2,5-dicarboxamide?
The InChIKey is SATOJTFAOXTDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-16-20(19-12-24(30)23(14-31)27(13-19)37-3)6-4-7-21(16)22-8-5-9-25(17(22)2)34-29(36)26-11-10-18(15-33-26)28(32)35/h4-13,15H,14,31H2,1-3H3,(H2,32,35)(H,34,36).
What are the key properties of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide?
2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2,5-dicarboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 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]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 155379243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).