(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C18H17F5N4O2 — CID 162595840

IUPAC(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=C1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccnn1-c1ncc(F)cc1F
InChIInChI=1S/C18H17F5N4O2/c1-10-9-26(16(28)17(2,29)18(21,22)23)6-4-12(10)14-3-5-25-27(14)15-13(20)7-11(19)8-24-15/h3,5,7-8,12,29H,1,4,6,9H2,2H3/t12?,17-/m1/s1
InChIKeyKSFWZGBYSZGERR-RGUGMKFQSA-N
MW416.35 g/mol
LogP2.73
Rot. Bonds3

About (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 162595840) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID162595840
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC=C1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccnn1-c1ncc(F)cc1F
InChIInChI=1S/C18H17F5N4O2/c1-10-9-26(16(28)17(2,29)18(21,22)23)6-4-12(10)14-3-5-25-27(14)15-13(20)7-11(19)8-24-15/h3,5,7-8,12,29H,1,4,6,9H2,2H3/t12?,17-/m1/s1
InChIKeyKSFWZGBYSZGERR-RGUGMKFQSA-N
XLogP2.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 162595840) is (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C=C1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1c1ccnn1-c1ncc(F)cc1F.
What is the InChIKey of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is KSFWZGBYSZGERR-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c1-10-9-26(16(28)17(2,29)18(21,22)23)6-4-12(10)14-3-5-25-27(14)15-13(20)7-11(19)8-24-15/h3,5,7-8,12,29H,1,4,6,9H2,2H3/t12?,17-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 416.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]-3-methylidenepiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 162595840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).