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

C32H32FN3O5 — CID 155379329

IUPACmethyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C32H32FN3O5/c1-19-23(22-15-27(33)26(18-34-13-14-37)30(16-22)40-3)7-5-8-24(19)25-9-6-10-28(20(25)2)36-31(38)29-12-11-21(17-35-29)32(39)41-4/h5-12,15-17,34,37H,13-14,18H2,1-4H3,(H,36,38)
InChIKeyYLFSLFPDJHEUTM-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.30
Rot. Bonds10

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

methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 155379329) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID155379329
Molecular FormulaC32H32FN3O5
Molecular Weight557.62 g/mol
Exact Mass557.23
IUPAC Namemethyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C32H32FN3O5/c1-19-23(22-15-27(33)26(18-34-13-14-37)30(16-22)40-3)7-5-8-24(19)25-9-6-10-28(20(25)2)36-31(38)29-12-11-21(17-35-29)32(39)41-4/h5-12,15-17,34,37H,13-14,18H2,1-4H3,(H,36,38)
InChIKeyYLFSLFPDJHEUTM-UHFFFAOYSA-N
XLogP5.30
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-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-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (CID 155379329) is methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CNCCO)c(OC)c4)c3C)c2C)nc1.
What is the InChIKey of methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is YLFSLFPDJHEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-19-23(22-15-27(33)26(18-34-13-14-37)30(16-22)40-3)7-5-8-24(19)25-9-6-10-28(20(25)2)36-31(38)29-12-11-21(17-35-29)32(39)41-4/h5-12,15-17,34,37H,13-14,18H2,1-4H3,(H,36,38).
What are the key properties of methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 155379329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).