[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C21H17F2N5O2 — CID 77106405

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)8-11-27(20(29)15-12-25-28-10-3-9-24-19(15)28)13-17(21)30-18-7-6-14-4-1-2-5-16(14)26-18/h1-7,9-10,12,17H,8,11,13H2/t17-/m0/s1
InChIKeyXYLGLYBJSNYCSO-KRWDZBQOSA-N
MW409.40 g/mol
LogP3.21
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 77106405) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID77106405
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnn2cccnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)8-11-27(20(29)15-12-25-28-10-3-9-24-19(15)28)13-17(21)30-18-7-6-14-4-1-2-5-16(14)26-18/h1-7,9-10,12,17H,8,11,13H2/t17-/m0/s1
InChIKeyXYLGLYBJSNYCSO-KRWDZBQOSA-N
XLogP3.21
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone with MolForge

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Related Compounds

4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
CID 90286489
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
US10774086, Example 24
CID 139465947
(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 162506461
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,5-a]pyridin-8-ylmethanone
CID 134144954
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 1094062
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3158179
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699
3,4-dihydroquinolin-1(2H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111054
4-(6-(4-(2-(4-Methylpiperazin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223241
4-(6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44577770

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 77106405) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is O=C(c1cnn2cccnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is XYLGLYBJSNYCSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-21(23)8-11-27(20(29)15-12-25-28-10-3-9-24-19(15)28)13-17(21)30-18-7-6-14-4-1-2-5-16(14)26-18/h1-7,9-10,12,17H,8,11,13H2/t17-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 409.40 g/mol, XLogP of 3.21, 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]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 77106405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).