[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate

C25H25ClFN3O5 — CID 175585585

IUPAC[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
SMILESCCCC(=O)Oc1nccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H25ClFN3O5/c1-5-6-20(31)34-23-21(30-24(32)35-25(2,3)4)18(11-12-28-23)15-7-9-17(10-8-15)33-22-19(27)13-16(26)14-29-22/h7-14H,5-6H2,1-4H3,(H,30,32)
InChIKeyANNFTZFDVVKNNW-UHFFFAOYSA-N
MW501.94 g/mol
LogP6.78
Rot. Bonds7

About [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate

[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate (PubChem CID 175585585) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate.

Molecular Properties

Compound Name[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
PubChem CID175585585
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate
SMILESCCCC(=O)Oc1nccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H25ClFN3O5/c1-5-6-20(31)34-23-21(30-24(32)35-25(2,3)4)18(11-12-28-23)15-7-9-17(10-8-15)33-22-19(27)13-16(26)14-29-22/h7-14H,5-6H2,1-4H3,(H,30,32)
InChIKeyANNFTZFDVVKNNW-UHFFFAOYSA-N
XLogP6.78
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?
The IUPAC name of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate (CID 175585585) is [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate.
What is the SMILES notation for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?
The canonical SMILES for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate is CCCC(=O)Oc1nccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)c1NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?
The InChIKey is ANNFTZFDVVKNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-5-6-20(31)34-23-21(30-24(32)35-25(2,3)4)18(11-12-28-23)15-7-9-17(10-8-15)33-22-19(27)13-16(26)14-29-22/h7-14H,5-6H2,1-4H3,(H,30,32).
What are the key properties of [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate?
[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate has a molecular weight of 501.94 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl] butanoate is sourced from PubChem (CID 175585585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).