methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate

C25H29F5N6O5 — CID 135265772

IUPACmethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
SMILESCCCOCn1nc(-c2ncc(-c3cnc(OCC(C)(C)C(=O)OC)cc3C)cn2)nc1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H29F5N6O5/c1-6-7-39-14-36-22(41-13-24(26,27)25(28,29)30)34-20(35-36)19-32-9-16(10-33-19)17-11-31-18(8-15(17)2)40-12-23(3,4)21(37)38-5/h8-11H,6-7,12-14H2,1-5H3
InChIKeyGKLYGGAUYQFYTP-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.64
Rot. Bonds13

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

methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (PubChem CID 135265772) has the molecular formula C25H29F5N6O5 and a molecular weight of 588.53 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
PubChem CID135265772
Molecular FormulaC25H29F5N6O5
Molecular Weight588.53 g/mol
Exact Mass588.21
IUPAC Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
SMILESCCCOCn1nc(-c2ncc(-c3cnc(OCC(C)(C)C(=O)OC)cc3C)cn2)nc1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H29F5N6O5/c1-6-7-39-14-36-22(41-13-24(26,27)25(28,29)30)34-20(35-36)19-32-9-16(10-33-19)17-11-31-18(8-15(17)2)40-12-23(3,4)21(37)38-5/h8-11H,6-7,12-14H2,1-5H3
InChIKeyGKLYGGAUYQFYTP-UHFFFAOYSA-N
XLogP4.64
TPSA123.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (CID 135265772) is methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is CCCOCn1nc(-c2ncc(-c3cnc(OCC(C)(C)C(=O)OC)cc3C)cn2)nc1OCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The InChIKey is GKLYGGAUYQFYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N6O5/c1-6-7-39-14-36-22(41-13-24(26,27)25(28,29)30)34-20(35-36)19-32-9-16(10-33-19)17-11-31-18(8-15(17)2)40-12-23(3,4)21(37)38-5/h8-11H,6-7,12-14H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate has a molecular weight of 588.53 g/mol, XLogP of 4.64, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(propoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 135265772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).