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

C21H22F3N5O3 — CID 134810451

IUPAC3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc21
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)18-3-7-25-20(27-18)28-8-4-14(5-9-28)13-32-16-1-2-17-15(11-16)12-26-29(17)10-6-19(30)31/h1-3,7,11-12,14H,4-6,8-10,13H2,(H,30,31)
InChIKeyBXJVWBIRVCXQAQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.62
Rot. Bonds7

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

3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (PubChem CID 134810451) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
PubChem CID134810451
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc21
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)18-3-7-25-20(27-18)28-8-4-14(5-9-28)13-32-16-1-2-17-15(11-16)12-26-29(17)10-6-19(30)31/h1-3,7,11-12,14H,4-6,8-10,13H2,(H,30,31)
InChIKeyBXJVWBIRVCXQAQ-UHFFFAOYSA-N
XLogP3.62
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid with MolForge

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 48
CID 6539390
ethyl 1-(1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 661151
3-[5-[[5-Fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 11561164
US10246442, Example 19
CID 56642745
US10246442, Example 100
CID 56655629
US10246442, Example 104
CID 56655630
US10246442, Example 105
CID 56655631
US10246442, Example 102
CID 56655632
US10246442, Example 3
CID 56655848
US10246442, Example 4
CID 56655936
US10246442, Example 5
CID 56655937
US10246442, Example 11
CID 56655940

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid (CID 134810451) is 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OCC3CCN(c4nccc(C(F)(F)F)n4)CC3)ccc21.
What is the InChIKey of 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
The InChIKey is BXJVWBIRVCXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)18-3-7-25-20(27-18)28-8-4-14(5-9-28)13-32-16-1-2-17-15(11-16)12-26-29(17)10-6-19(30)31/h1-3,7,11-12,14H,4-6,8-10,13H2,(H,30,31).
What are the key properties of 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid?
3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid has a molecular weight of 449.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134810451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).