methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate

C30H28FN3O4 — CID 155379480

IUPACmethyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)37-3)7-5-8-22(17)23-9-6-10-26(18(23)2)34-29(35)27-12-11-19(16-33-27)30(36)38-4/h5-14,16H,15,32H2,1-4H3,(H,34,35)
InChIKeyOMUZISADQMPCEJ-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.68
Rot. Bonds7

About methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 155379480) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID155379480
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Namemethyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)37-3)7-5-8-22(17)23-9-6-10-26(18(23)2)34-29(35)27-12-11-19(16-33-27)30(36)38-4/h5-14,16H,15,32H2,1-4H3,(H,34,35)
InChIKeyOMUZISADQMPCEJ-UHFFFAOYSA-N
XLogP5.68
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (CID 155379480) is methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1.
What is the InChIKey of methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is OMUZISADQMPCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-17-21(20-13-25(31)24(15-32)28(14-20)37-3)7-5-8-22(17)23-9-6-10-26(18(23)2)34-29(35)27-12-11-19(16-33-27)30(36)38-4/h5-14,16H,15,32H2,1-4H3,(H,34,35).
What are the key properties of methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 155379480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).