[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone

C22H19F2N5O2 — CID 90286179

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone
SMILESCc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3ccc4ccccc4n3)C2)n2nccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20/h2-8,10,12,18H,9,11,13H2,1H3/t18-/m0/s1
InChIKeyQAEVGHYKMAWBEH-SFHVURJKSA-N
MW423.42 g/mol
LogP3.51
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone (PubChem CID 90286179) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone
PubChem CID90286179
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone
SMILESCc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3ccc4ccccc4n3)C2)n2nccc2n1
InChIInChI=1S/C22H19F2N5O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20/h2-8,10,12,18H,9,11,13H2,1H3/t18-/m0/s1
InChIKeyQAEVGHYKMAWBEH-SFHVURJKSA-N
XLogP3.51
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone (CID 90286179) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone is Cc1cc(C(=O)N2CCC(F)(F)[C@@H](Oc3ccc4ccccc4n3)C2)n2nccc2n1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone?
The InChIKey is QAEVGHYKMAWBEH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-14-12-17(29-19(26-14)8-10-25-29)21(30)28-11-9-22(23,24)18(13-28)31-20-7-6-15-4-2-3-5-16(15)27-20/h2-8,10,12,18H,9,11,13H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone has a molecular weight of 423.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone is sourced from PubChem (CID 90286179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).