[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid

C24H19F5N4O4 — CID 118496970

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.C2HF3O2/c23-22(24)9-10-28(21(29)15-5-6-16-12-25-27-18(16)11-15)13-19(22)30-20-8-7-14-3-1-2-4-17(14)26-20;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);(H,6,7)/t19-;/m0./s1
InChIKeySSXPIHVFGBLHID-FYZYNONXSA-N
MW522.43 g/mol
LogP4.67
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496970) has the molecular formula C24H19F5N4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118496970
Molecular FormulaC24H19F5N4O4
Molecular Weight522.43 g/mol
Exact Mass522.13
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.C2HF3O2/c23-22(24)9-10-28(21(29)15-5-6-16-12-25-27-18(16)11-15)13-19(22)30-20-8-7-14-3-1-2-4-17(14)26-20;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);(H,6,7)/t19-;/m0./s1
InChIKeySSXPIHVFGBLHID-FYZYNONXSA-N
XLogP4.67
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid (CID 118496970) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SSXPIHVFGBLHID-FYZYNONXSA-N. The full InChI is InChI=1S/C22H18F2N4O2.C2HF3O2/c23-22(24)9-10-28(21(29)15-5-6-16-12-25-27-18(16)11-15)13-19(22)30-20-8-7-14-3-1-2-4-17(14)26-20;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);(H,6,7)/t19-;/m0./s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 522.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-6-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).