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

C20H16F2N6O2 — CID 90298436

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C20H16F2N6O2/c21-20(22)8-11-27(18(29)17-25-19-23-9-3-10-28(19)26-17)12-15(20)30-16-7-6-13-4-1-2-5-14(13)24-16/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1
InChIKeyMAIBLAHKZUQWMK-HNNXBMFYSA-N
MW410.38 g/mol
LogP2.60
Rot. Bonds3

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 90298436) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID90298436
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C20H16F2N6O2/c21-20(22)8-11-27(18(29)17-25-19-23-9-3-10-28(19)26-17)12-15(20)30-16-7-6-13-4-1-2-5-14(13)24-16/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1
InChIKeyMAIBLAHKZUQWMK-HNNXBMFYSA-N
XLogP2.60
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(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)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone
CID 90298302
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
CID 90286456
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 90298299
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496771
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[1,2-a]pyrazin-5-ylmethanone
CID 77105583
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrazolo[4,5-c]pyridin-4-yl)methanone
CID 90298332
(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)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 90298436) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is MAIBLAHKZUQWMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c21-20(22)8-11-27(18(29)17-25-19-23-9-3-10-28(19)26-17)12-15(20)30-16-7-6-13-4-1-2-5-14(13)24-16/h1-7,9-10,15H,8,11-12H2/t15-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 410.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 90298436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).