[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C21H22F3N5O3 — CID 121439838

IUPAC[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4cccnc4OCC(F)(F)F)C3)c2n1
InChIInChI=1S/C21H22F3N5O3/c1-13-10-28-9-8-26-19(17(28)27-13)32-15-6-5-14(2)29(11-15)20(30)16-4-3-7-25-18(16)31-12-21(22,23)24/h3-4,7-10,14-15H,5-6,11-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyHPRZHGRPPJOIQY-HUUCEWRRSA-N
MW449.43 g/mol
LogP3.45
Rot. Bonds5

About [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 121439838) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID121439838
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCc1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4cccnc4OCC(F)(F)F)C3)c2n1
InChIInChI=1S/C21H22F3N5O3/c1-13-10-28-9-8-26-19(17(28)27-13)32-15-6-5-14(2)29(11-15)20(30)16-4-3-7-25-18(16)31-12-21(22,23)24/h3-4,7-10,14-15H,5-6,11-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyHPRZHGRPPJOIQY-HUUCEWRRSA-N
XLogP3.45
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 121439838) is [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is Cc1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4cccnc4OCC(F)(F)F)C3)c2n1.
What is the InChIKey of [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is HPRZHGRPPJOIQY-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-13-10-28-9-8-26-19(17(28)27-13)32-15-6-5-14(2)29(11-15)20(30)16-4-3-7-25-18(16)31-12-21(22,23)24/h3-4,7-10,14-15H,5-6,11-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 449.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 121439838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).