(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid

C26H25F3N4O4 — CID 144671460

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid
SMILESCC(C)(F)C(=O)O.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.C4H7FO2/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;1-4(2,5)3(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);1-2H3,(H,6,7)
InChIKeyWQUQXXDQAMQVKC-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.86
Rot. Bonds4

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid (PubChem CID 144671460) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid
PubChem CID144671460
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid
SMILESCC(C)(F)C(=O)O.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.C4H7FO2/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;1-4(2,5)3(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);1-2H3,(H,6,7)
InChIKeyWQUQXXDQAMQVKC-UHFFFAOYSA-N
XLogP4.86
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid (CID 144671460) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid is CC(C)(F)C(=O)O.O=C(c1ccc2cn[nH]c2c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid?
The InChIKey is WQUQXXDQAMQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2.C4H7FO2/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;1-4(2,5)3(6)7/h1-8,11-12,19H,9-10,13H2,(H,25,27);1-2H3,(H,6,7).
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid has a molecular weight of 514.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone;2-fluoro-2-methylpropanoic acid is sourced from PubChem (CID 144671460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).