2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid

C20H19F5N6O4 — CID 118030497

IUPAC2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C20H19F5N6O4/c1-10-4-13(34-8-18(2,3)16(32)33)26-7-12(10)11-5-27-14(28-6-11)15-29-17(31-30-15)35-9-19(21,22)20(23,24)25/h4-7H,8-9H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyCMJWNZPIBBLAJM-UHFFFAOYSA-N
MW502.40 g/mol
LogP3.70
Rot. Bonds9

About 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid

2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 118030497) has the molecular formula C20H19F5N6O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid
PubChem CID118030497
Molecular FormulaC20H19F5N6O4
Molecular Weight502.40 g/mol
Exact Mass502.14
IUPAC Name2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1
InChIInChI=1S/C20H19F5N6O4/c1-10-4-13(34-8-18(2,3)16(32)33)26-7-12(10)11-5-27-14(28-6-11)15-29-17(31-30-15)35-9-19(21,22)20(23,24)25/h4-7H,8-9H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyCMJWNZPIBBLAJM-UHFFFAOYSA-N
XLogP3.70
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid (CID 118030497) is 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid?
The InChIKey is CMJWNZPIBBLAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O4/c1-10-4-13(34-8-18(2,3)16(32)33)26-7-12(10)11-5-27-14(28-6-11)15-29-17(31-30-15)35-9-19(21,22)20(23,24)25/h4-7H,8-9H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid?
2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 502.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 118030497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).