2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine

C20H20F3N3O2 — CID 118430545

IUPAC2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine
SMILESCCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)c(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-5-13-9-16(23)19(24-10-13)26-12(4)17(20(25-26)27-11(2)3)28-18-14(21)7-6-8-15(18)22/h6-11H,5H2,1-4H3
InChIKeyLMTHCLLOAYXLPU-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine

2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine (PubChem CID 118430545) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine
PubChem CID118430545
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine
SMILESCCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)c(F)c1
InChIInChI=1S/C20H20F3N3O2/c1-5-13-9-16(23)19(24-10-13)26-12(4)17(20(25-26)27-11(2)3)28-18-14(21)7-6-8-15(18)22/h6-11H,5H2,1-4H3
InChIKeyLMTHCLLOAYXLPU-UHFFFAOYSA-N
XLogP5.13
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine?
The IUPAC name of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine (CID 118430545) is 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine.
What is the SMILES notation for 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine?
The canonical SMILES for 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine is CCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)c(F)c1.
What is the InChIKey of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine?
The InChIKey is LMTHCLLOAYXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-5-13-9-16(23)19(24-10-13)26-12(4)17(20(25-26)27-11(2)3)28-18-14(21)7-6-8-15(18)22/h6-11H,5H2,1-4H3.
What are the key properties of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine?
2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine has a molecular weight of 391.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-5-ethyl-3-fluoropyridine is sourced from PubChem (CID 118430545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).