[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate

C24H31F2N3O6 — CID 68565025

IUPAC[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
SMILESCCCOc1cc(F)c(Nc2nccc(OC3CCN(OC(=O)OC(C)C)CC3)c2OC)cc1F
InChIInChI=1S/C24H31F2N3O6/c1-5-12-32-21-14-17(25)19(13-18(21)26)28-23-22(31-4)20(6-9-27-23)34-16-7-10-29(11-8-16)35-24(30)33-15(2)3/h6,9,13-16H,5,7-8,10-12H2,1-4H3,(H,27,28)
InChIKeyVTVJJRNZQGWOQP-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.22
Rot. Bonds10

About [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate

[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (PubChem CID 68565025) has the molecular formula C24H31F2N3O6 and a molecular weight of 495.52 g/mol. Its IUPAC name is [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
PubChem CID68565025
Molecular FormulaC24H31F2N3O6
Molecular Weight495.52 g/mol
Exact Mass495.22
IUPAC Name[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate
SMILESCCCOc1cc(F)c(Nc2nccc(OC3CCN(OC(=O)OC(C)C)CC3)c2OC)cc1F
InChIInChI=1S/C24H31F2N3O6/c1-5-12-32-21-14-17(25)19(13-18(21)26)28-23-22(31-4)20(6-9-27-23)34-16-7-10-29(11-8-16)35-24(30)33-15(2)3/h6,9,13-16H,5,7-8,10-12H2,1-4H3,(H,27,28)
InChIKeyVTVJJRNZQGWOQP-UHFFFAOYSA-N
XLogP5.22
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate (CID 68565025) is [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is CCCOc1cc(F)c(Nc2nccc(OC3CCN(OC(=O)OC(C)C)CC3)c2OC)cc1F.
What is the InChIKey of [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
The InChIKey is VTVJJRNZQGWOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O6/c1-5-12-32-21-14-17(25)19(13-18(21)26)28-23-22(31-4)20(6-9-27-23)34-16-7-10-29(11-8-16)35-24(30)33-15(2)3/h6,9,13-16H,5,7-8,10-12H2,1-4H3,(H,27,28).
What are the key properties of [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate?
[4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate has a molecular weight of 495.52 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,5-difluoro-4-propoxyanilino)-3-methoxy-4-pyridinyl]oxy]piperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68565025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).