[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone

C21H17F2N5O2 — CID 90298332

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone
SMILESO=C(c1nccc2[nH]ncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-14-11-25-27-16(14)7-9-24-19)12-17(21)30-18-6-5-13-3-1-2-4-15(13)26-18/h1-7,9,11,17H,8,10,12H2,(H,25,27)/t17-/m0/s1
InChIKeyZWFRVMDGKYWHAF-KRWDZBQOSA-N
MW409.40 g/mol
LogP3.43
Rot. Bonds3

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone (PubChem CID 90298332) 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]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone
PubChem CID90298332
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone
SMILESO=C(c1nccc2[nH]ncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-14-11-25-27-16(14)7-9-24-19)12-17(21)30-18-6-5-13-3-1-2-4-15(13)26-18/h1-7,9,11,17H,8,10,12H2,(H,25,27)/t17-/m0/s1
InChIKeyZWFRVMDGKYWHAF-KRWDZBQOSA-N
XLogP3.43
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 123984379
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134139865
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[1,2-a]pyrazin-5-ylmethanone
CID 77105583
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-b]pyridin-6-yl)methanone
CID 123289843
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(6-chloro-1H-imidazo[4,5-c]pyridin-4-yl)-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
CID 118496910
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
CID 118496843
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496920
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 90298436
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
CID 90286456

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone (CID 90298332) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone is O=C(c1nccc2[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-pyrazolo[4,5-c]pyridin-4-yl)methanone?
The InChIKey is ZWFRVMDGKYWHAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-14-11-25-27-16(14)7-9-24-19)12-17(21)30-18-6-5-13-3-1-2-4-15(13)26-18/h1-7,9,11,17H,8,10,12H2,(H,25,27)/t17-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone has a molecular weight of 409.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 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-pyrazolo[4,5-c]pyridin-4-yl)methanone is sourced from PubChem (CID 90298332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).