3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid

C23H23ClFN3O4 — CID 134811379

IUPAC3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21
InChIInChI=1S/C23H23ClFN3O4/c24-20-3-1-17(25)12-19(20)23(31)27-8-5-15(6-9-27)14-32-18-2-4-21-16(11-18)13-26-28(21)10-7-22(29)30/h1-4,11-13,15H,5-10,14H2,(H,29,30)
InChIKeyHQASWYQKNQJEHK-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.23
Rot. Bonds7

About 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid

3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (PubChem CID 134811379) has the molecular formula C23H23ClFN3O4 and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
PubChem CID134811379
Molecular FormulaC23H23ClFN3O4
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21
InChIInChI=1S/C23H23ClFN3O4/c24-20-3-1-17(25)12-19(20)23(31)27-8-5-15(6-9-27)14-32-18-2-4-21-16(11-18)13-26-28(21)10-7-22(29)30/h1-4,11-13,15H,5-10,14H2,(H,29,30)
InChIKeyHQASWYQKNQJEHK-UHFFFAOYSA-N
XLogP4.23
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (CID 134811379) is 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OCC3CCN(C(=O)c4cc(F)ccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The InChIKey is HQASWYQKNQJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4/c24-20-3-1-17(25)12-19(20)23(31)27-8-5-15(6-9-27)14-32-18-2-4-21-16(11-18)13-26-28(21)10-7-22(29)30/h1-4,11-13,15H,5-10,14H2,(H,29,30).
What are the key properties of 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid has a molecular weight of 459.91 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(2-chloro-5-fluorobenzoyl)piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134811379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).