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

C31H30FN3O4 — CID 155379482

IUPACmethyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)OC)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H30FN3O4/c1-5-39-29-15-21(14-26(32)25(29)16-33)22-8-6-9-23(18(22)2)24-10-7-11-27(19(24)3)35-30(36)28-13-12-20(17-34-28)31(37)38-4/h6-15,17H,5,16,33H2,1-4H3,(H,35,36)
InChIKeyHOFMNFZKEWKONH-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.07
Rot. Bonds8

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

methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 155379482) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID155379482
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Namemethyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)OC)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H30FN3O4/c1-5-39-29-15-21(14-26(32)25(29)16-33)22-8-6-9-23(18(22)2)24-10-7-11-27(19(24)3)35-30(36)28-13-12-20(17-34-28)31(37)38-4/h6-15,17H,5,16,33H2,1-4H3,(H,35,36)
InChIKeyHOFMNFZKEWKONH-UHFFFAOYSA-N
XLogP6.07
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (CID 155379482) is methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is CCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)OC)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is HOFMNFZKEWKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-5-39-29-15-21(14-26(32)25(29)16-33)22-8-6-9-23(18(22)2)24-10-7-11-27(19(24)3)35-30(36)28-13-12-20(17-34-28)31(37)38-4/h6-15,17H,5,16,33H2,1-4H3,(H,35,36).
What are the key properties of methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[3-[3-[4-(aminomethyl)-3-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 6.07, 8 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-ethoxy-5-fluorophenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 155379482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).