(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

C19H16F3N5O — CID 162784424

IUPAC(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1[C@H](Cc2ccc(F)nc2)CC(F)(F)CN1c1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C19H16F3N5O/c20-16-2-1-12(10-24-16)7-14-9-19(21,22)11-27(18(14)28)17-8-15(25-26-17)13-3-5-23-6-4-13/h1-6,8,10,14H,7,9,11H2,(H,25,26)/t14-/m1/s1
InChIKeyXEHMPVOOVJKWDO-CQSZACIVSA-N
MW387.37 g/mol
LogP3.24
Rot. Bonds4

About (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (PubChem CID 162784424) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
PubChem CID162784424
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1[C@H](Cc2ccc(F)nc2)CC(F)(F)CN1c1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C19H16F3N5O/c20-16-2-1-12(10-24-16)7-14-9-19(21,22)11-27(18(14)28)17-8-15(25-26-17)13-3-5-23-6-4-13/h1-6,8,10,14H,7,9,11H2,(H,25,26)/t14-/m1/s1
InChIKeyXEHMPVOOVJKWDO-CQSZACIVSA-N
XLogP3.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The IUPAC name of (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (CID 162784424) is (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is O=C1[C@H](Cc2ccc(F)nc2)CC(F)(F)CN1c1cc(-c2ccncc2)[nH]n1.
What is the InChIKey of (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The InChIKey is XEHMPVOOVJKWDO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-16-2-1-12(10-24-16)7-14-9-19(21,22)11-27(18(14)28)17-8-15(25-26-17)13-3-5-23-6-4-13/h1-6,8,10,14H,7,9,11H2,(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
(3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one has a molecular weight of 387.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,5-difluoro-3-[(6-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).