3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one

C22H32FN3O2 — CID 159751507

IUPAC3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one
SMILESCC(C)n1cc2cccc(C(=O)CCC3(F)CCN(CC(C)(C)O)CC3)c2n1
InChIInChI=1S/C22H32FN3O2/c1-16(2)26-14-17-6-5-7-18(20(17)24-26)19(27)8-9-22(23)10-12-25(13-11-22)15-21(3,4)28/h5-7,14,16,28H,8-13,15H2,1-4H3
InChIKeyNDSBJAABUUPDMH-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.16
Rot. Bonds7

About 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one

3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one (PubChem CID 159751507) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one
PubChem CID159751507
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Name3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one
SMILESCC(C)n1cc2cccc(C(=O)CCC3(F)CCN(CC(C)(C)O)CC3)c2n1
InChIInChI=1S/C22H32FN3O2/c1-16(2)26-14-17-6-5-7-18(20(17)24-26)19(27)8-9-22(23)10-12-25(13-11-22)15-21(3,4)28/h5-7,14,16,28H,8-13,15H2,1-4H3
InChIKeyNDSBJAABUUPDMH-UHFFFAOYSA-N
XLogP4.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The IUPAC name of 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one (CID 159751507) is 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one.
What is the SMILES notation for 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The canonical SMILES for 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one is CC(C)n1cc2cccc(C(=O)CCC3(F)CCN(CC(C)(C)O)CC3)c2n1.
What is the InChIKey of 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
The InChIKey is NDSBJAABUUPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-16(2)26-14-17-6-5-7-18(20(17)24-26)19(27)8-9-22(23)10-12-25(13-11-22)15-21(3,4)28/h5-7,14,16,28H,8-13,15H2,1-4H3.
What are the key properties of 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one?
3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one has a molecular weight of 389.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one is sourced from PubChem (CID 159751507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).