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

C22H18F2N4O2 — CID 90298326

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-18-16(15)12-25-27-18)13-19(22)30-20-9-8-14-4-1-2-6-17(14)26-20/h1-9,12,19H,10-11,13H2,(H,25,27)/t19-/m0/s1
InChIKeyAFBBJXGWDCXMJK-IBGZPJMESA-N
MW408.41 g/mol
LogP4.04
Rot. Bonds3

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone (PubChem CID 90298326) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone
PubChem CID90298326
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-18-16(15)12-25-27-18)13-19(22)30-20-9-8-14-4-1-2-6-17(14)26-20/h1-9,12,19H,10-11,13H2,(H,25,27)/t19-/m0/s1
InChIKeyAFBBJXGWDCXMJK-IBGZPJMESA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-4-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone (CID 90298326) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone is O=C(c1cccc2[nH]ncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone?
The InChIKey is AFBBJXGWDCXMJK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-18-16(15)12-25-27-18)13-19(22)30-20-9-8-14-4-1-2-6-17(14)26-20/h1-9,12,19H,10-11,13H2,(H,25,27)/t19-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone has a molecular weight of 408.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone is sourced from PubChem (CID 90298326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).