3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid

C32H41FN2O4 — CID 166978354

IUPAC3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(CCc3ccc(CC(C)C(=O)O)cc3)OC)cc2CN(C)C(C)(C)C)c(F)cn1
InChIInChI=1S/C32H41FN2O4/c1-21(31(36)37)16-23-10-8-22(9-11-23)12-15-29(38-6)24-13-14-26(25(17-24)20-35(5)32(2,3)4)27-18-30(39-7)34-19-28(27)33/h8-11,13-14,17-19,21,29H,12,15-16,20H2,1-7H3,(H,36,37)
InChIKeyBOTFRIVHEDHESB-UHFFFAOYSA-N
MW536.69 g/mol
LogP6.71
Rot. Bonds12

About 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid

3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid (PubChem CID 166978354) has the molecular formula C32H41FN2O4 and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid
PubChem CID166978354
Molecular FormulaC32H41FN2O4
Molecular Weight536.69 g/mol
Exact Mass536.31
IUPAC Name3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(CCc3ccc(CC(C)C(=O)O)cc3)OC)cc2CN(C)C(C)(C)C)c(F)cn1
InChIInChI=1S/C32H41FN2O4/c1-21(31(36)37)16-23-10-8-22(9-11-23)12-15-29(38-6)24-13-14-26(25(17-24)20-35(5)32(2,3)4)27-18-30(39-7)34-19-28(27)33/h8-11,13-14,17-19,21,29H,12,15-16,20H2,1-7H3,(H,36,37)
InChIKeyBOTFRIVHEDHESB-UHFFFAOYSA-N
XLogP6.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid (CID 166978354) is 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(CCc3ccc(CC(C)C(=O)O)cc3)OC)cc2CN(C)C(C)(C)C)c(F)cn1.
What is the InChIKey of 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid?
The InChIKey is BOTFRIVHEDHESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O4/c1-21(31(36)37)16-23-10-8-22(9-11-23)12-15-29(38-6)24-13-14-26(25(17-24)20-35(5)32(2,3)4)27-18-30(39-7)34-19-28(27)33/h8-11,13-14,17-19,21,29H,12,15-16,20H2,1-7H3,(H,36,37).
What are the key properties of 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid?
3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 536.69 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3-methoxypropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166978354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).