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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Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
2-{2-[(3-Carbamoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 71660643
5-[[4-Tert-butyl-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845149
5-[[4-Tert-butyl-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845220
5-[[4-Tert-butyl-2-(4-fluorophenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845296
5-[[2-(4-Fluoro-2-methoxyphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845370
5-[[2-(2-Methoxyphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845371
5-[[2-(4-Fluorophenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845373
5-[[2-(4-Fluoro-2-methylphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845442
5-(2-(4-Fluorophenoxy)-4-(perfluoroethyl)benzamido)picolinic acid
CID 77845610
5-[[2-[4-(Hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 90325319
1-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(5-methylpyridine-2-carbonyl)amino]phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155288153

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).