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

C17H17F5N4O2 — CID 118166972

IUPAC(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ncc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C17H17F5N4O2/c1-16(28,17(20,21)22)15(27)25-6-3-10(4-7-25)13-2-5-24-26(13)14-12(19)8-11(18)9-23-14/h2,5,8-10,28H,3-4,6-7H2,1H3/t16-/m1/s1
InChIKeyBXDXBRXNPCARBC-MRXNPFEDSA-N
MW404.34 g/mol
LogP2.56
Rot. Bonds3

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

(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166972) has the molecular formula C17H17F5N4O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-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]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID118166972
Molecular FormulaC17H17F5N4O2
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC Name(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ncc(F)cc2F)CC1)C(F)(F)F
InChIInChI=1S/C17H17F5N4O2/c1-16(28,17(20,21)22)15(27)25-6-3-10(4-7-25)13-2-5-24-26(13)14-12(19)8-11(18)9-23-14/h2,5,8-10,28H,3-4,6-7H2,1H3/t16-/m1/s1
InChIKeyBXDXBRXNPCARBC-MRXNPFEDSA-N
XLogP2.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]piperidin-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]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 118166972) is (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-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]piperidin-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]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ncc(F)cc2F)CC1)C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BXDXBRXNPCARBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F5N4O2/c1-16(28,17(20,21)22)15(27)25-6-3-10(4-7-25)13-2-5-24-26(13)14-12(19)8-11(18)9-23-14/h2,5,8-10,28H,3-4,6-7H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[4-[2-(3,5-difluoro-2-pyridinyl)pyrazol-3-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 404.34 g/mol, XLogP of 2.56, 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]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).