2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid

C30H28FN3O4 — CID 155379432

IUPAC2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C30H28FN3O4/c1-18-21(20-14-25(31)24(28(15-20)38-3)16-32-17-29(35)36)8-6-9-22(18)23-10-7-12-26(19(23)2)34-30(37)27-11-4-5-13-33-27/h4-15,32H,16-17H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyGAXFJCZHUUXOSQ-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.61
Rot. Bonds9

About 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid (PubChem CID 155379432) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
PubChem CID155379432
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C30H28FN3O4/c1-18-21(20-14-25(31)24(28(15-20)38-3)16-32-17-29(35)36)8-6-9-22(18)23-10-7-12-26(19(23)2)34-30(37)27-11-4-5-13-33-27/h4-15,32H,16-17H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyGAXFJCZHUUXOSQ-UHFFFAOYSA-N
XLogP5.61
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid (CID 155379432) is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccccn4)c3C)c2C)cc(F)c1CNCC(=O)O.
What is the InChIKey of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The InChIKey is GAXFJCZHUUXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-18-21(20-14-25(31)24(28(15-20)38-3)16-32-17-29(35)36)8-6-9-22(18)23-10-7-12-26(19(23)2)34-30(37)27-11-4-5-13-33-27/h4-15,32H,16-17H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid has a molecular weight of 513.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyridine-2-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 155379432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).