3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

C30H29FN2O3 — CID 23157419

IUPAC3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(Oc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1
InChIInChI=1S/C30H29FN2O3/c1-19-14-26(36-28-9-4-6-21(3)33-28)15-20(2)30(19)24-8-5-7-22(16-24)18-32-25-12-10-23(27(31)17-25)11-13-29(34)35/h4-10,12,14-17,32H,11,13,18H2,1-3H3,(H,34,35)
InChIKeyDSHATDADTMMSEN-UHFFFAOYSA-N
MW484.57 g/mol
LogP7.23
Rot. Bonds9

About 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 23157419) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID23157419
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(Oc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1
InChIInChI=1S/C30H29FN2O3/c1-19-14-26(36-28-9-4-6-21(3)33-28)15-20(2)30(19)24-8-5-7-22(16-24)18-32-25-12-10-23(27(31)17-25)11-13-29(34)35/h4-10,12,14-17,32H,11,13,18H2,1-3H3,(H,34,35)
InChIKeyDSHATDADTMMSEN-UHFFFAOYSA-N
XLogP7.23
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 23157419) is 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is Cc1cccc(Oc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1.
What is the InChIKey of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is DSHATDADTMMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c1-19-14-26(36-28-9-4-6-21(3)33-28)15-20(2)30(19)24-8-5-7-22(16-24)18-32-25-12-10-23(27(31)17-25)11-13-29(34)35/h4-10,12,14-17,32H,11,13,18H2,1-3H3,(H,34,35).
What are the key properties of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 484.57 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 23157419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).