1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5 — CID 154890199

IUPAC1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC2CCN(CCn3ncc4ccccc43)CC2)c1
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-2-6-19-16(4-1)14-21-23(19)13-12-22-10-7-17(8-11-22)24-18-5-3-9-20-15-18;2*3-2(4,5)1(6)7/h1-6,9,14-15,17H,7-8,10-13H2;2*(H,6,7)
InChIKeyMBIRUNHSOZWCSD-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.24
Rot. Bonds5

About 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)

1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890199) has the molecular formula C23H24F6N4O5 and a molecular weight of 550.46 g/mol. Its IUPAC name is 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890199
Molecular FormulaC23H24F6N4O5
Molecular Weight550.46 g/mol
Exact Mass550.17
IUPAC Name1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC2CCN(CCn3ncc4ccccc43)CC2)c1
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-2-6-19-16(4-1)14-21-23(19)13-12-22-10-7-17(8-11-22)24-18-5-3-9-20-15-18;2*3-2(4,5)1(6)7/h1-6,9,14-15,17H,7-8,10-13H2;2*(H,6,7)
InChIKeyMBIRUNHSOZWCSD-UHFFFAOYSA-N
XLogP4.24
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole
CID 28853306
1-[2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]indazole;2,2,2-trifluoroacetic acid
CID 154887716
(2-methylcyclopropyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 56643224
(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 56643272
2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 171321329
6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid
CID 162326303
3-(1-methylpiperidin-4-yl)oxypyridine
CID 18433351
2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996519
N-benzyl-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566130
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
[(1R,2R)-2-phenylcyclopropyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 56643265

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid) (CID 154890199) is 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC2CCN(CCn3ncc4ccccc43)CC2)c1.
What is the InChIKey of 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MBIRUNHSOZWCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.2C2HF3O2/c1-2-6-19-16(4-1)14-21-23(19)13-12-22-10-7-17(8-11-22)24-18-5-3-9-20-15-18;2*3-2(4,5)1(6)7/h1-6,9,14-15,17H,7-8,10-13H2;2*(H,6,7).
What are the key properties of 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid)?
1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).