3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

C22H21F3N4O4 — CID 11465381

IUPAC3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(CC(Nc2ncncc2CC(F)(F)F)C(=O)O)nc1
InChIInChI=1S/C22H21F3N4O4/c1-32-17-4-3-5-18(33-2)19(17)13-6-7-15(27-11-13)8-16(21(30)31)29-20-14(9-22(23,24)25)10-26-12-28-20/h3-7,10-12,16H,8-9H2,1-2H3,(H,30,31)(H,26,28,29)
InChIKeyWCPFUEPZENBXJM-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.77
Rot. Bonds9

About 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 11465381) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID11465381
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(CC(Nc2ncncc2CC(F)(F)F)C(=O)O)nc1
InChIInChI=1S/C22H21F3N4O4/c1-32-17-4-3-5-18(33-2)19(17)13-6-7-15(27-11-13)8-16(21(30)31)29-20-14(9-22(23,24)25)10-26-12-28-20/h3-7,10-12,16H,8-9H2,1-2H3,(H,30,31)(H,26,28,29)
InChIKeyWCPFUEPZENBXJM-UHFFFAOYSA-N
XLogP3.77
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (CID 11465381) is 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is COc1cccc(OC)c1-c1ccc(CC(Nc2ncncc2CC(F)(F)F)C(=O)O)nc1.
What is the InChIKey of 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is WCPFUEPZENBXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-32-17-4-3-5-18(33-2)19(17)13-6-7-15(27-11-13)8-16(21(30)31)29-20-14(9-22(23,24)25)10-26-12-28-20/h3-7,10-12,16H,8-9H2,1-2H3,(H,30,31)(H,26,28,29).
What are the key properties of 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 462.43 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethoxyphenyl)-2-pyridinyl]-2-[[5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11465381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).