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

C21H22F3N3O2 — CID 118430417

IUPAC2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine
SMILESCCCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)c(F)c1
InChIInChI=1S/C21H22F3N3O2/c1-5-7-14-10-17(24)20(25-11-14)27-13(4)18(21(26-27)28-12(2)3)29-19-15(22)8-6-9-16(19)23/h6,8-12H,5,7H2,1-4H3
InChIKeyGXACTLUADKLFGU-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.53
Rot. Bonds7

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

2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine (PubChem CID 118430417) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine.

Molecular Properties

Compound Name2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine
PubChem CID118430417
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine
SMILESCCCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)c(F)c1
InChIInChI=1S/C21H22F3N3O2/c1-5-7-14-10-17(24)20(25-11-14)27-13(4)18(21(26-27)28-12(2)3)29-19-15(22)8-6-9-16(19)23/h6,8-12H,5,7H2,1-4H3
InChIKeyGXACTLUADKLFGU-UHFFFAOYSA-N
XLogP5.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.53
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]-3-fluoro-5-propylpyridine?
The IUPAC name of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine (CID 118430417) is 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine.
What is the SMILES notation for 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine?
The canonical SMILES for 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine is CCCc1cnc(-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]-3-fluoro-5-propylpyridine?
The InChIKey is GXACTLUADKLFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-5-7-14-10-17(24)20(25-11-14)27-13(4)18(21(26-27)28-12(2)3)29-19-15(22)8-6-9-16(19)23/h6,8-12H,5,7H2,1-4H3.
What are the key properties of 2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine?
2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-fluoro-5-propylpyridine has a molecular weight of 405.42 g/mol, XLogP of 5.53, 7 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]-3-fluoro-5-propylpyridine is sourced from PubChem (CID 118430417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).