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

C31H30FN3O5 — CID 155288175

IUPAC6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H30FN3O5/c1-18-22(21-14-26(32)25(17-33-12-13-36)29(15-21)40-3)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-11-10-20(16-34-28)31(38)39/h4-11,14-16,33,36H,12-13,17H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyWKAQPYPWHGZVPZ-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.21
Rot. Bonds10

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

6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 155288175) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID155288175
Molecular FormulaC31H30FN3O5
Molecular Weight543.60 g/mol
Exact Mass543.22
IUPAC Name6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H30FN3O5/c1-18-22(21-14-26(32)25(17-33-12-13-36)29(15-21)40-3)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-11-10-20(16-34-28)31(38)39/h4-11,14-16,33,36H,12-13,17H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyWKAQPYPWHGZVPZ-UHFFFAOYSA-N
XLogP5.21
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid (CID 155288175) is 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)O)cn4)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is WKAQPYPWHGZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-18-22(21-14-26(32)25(17-33-12-13-36)29(15-21)40-3)6-4-7-23(18)24-8-5-9-27(19(24)2)35-30(37)28-11-10-20(16-34-28)31(38)39/h4-11,14-16,33,36H,12-13,17H2,1-3H3,(H,35,37)(H,38,39).
What are the key properties of 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155288175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).