N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide

C22H28F2N8O2 — CID 138597151

IUPACN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide
SMILESCC(C)c1c(-c2cnn(CC(=O)NCCN3CCC(F)(F)CC3)c2)nc(-n2ccnc2)[nH]c1=O
InChIInChI=1S/C22H28F2N8O2/c1-15(2)18-19(28-21(29-20(18)34)31-10-5-25-14-31)16-11-27-32(12-16)13-17(33)26-6-9-30-7-3-22(23,24)4-8-30/h5,10-12,14-15H,3-4,6-9,13H2,1-2H3,(H,26,33)(H,28,29,34)
InChIKeyOYNUHIUIJKNECH-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.79
Rot. Bonds8

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide (PubChem CID 138597151) has the molecular formula C22H28F2N8O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide
PubChem CID138597151
Molecular FormulaC22H28F2N8O2
Molecular Weight474.52 g/mol
Exact Mass474.23
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide
SMILESCC(C)c1c(-c2cnn(CC(=O)NCCN3CCC(F)(F)CC3)c2)nc(-n2ccnc2)[nH]c1=O
InChIInChI=1S/C22H28F2N8O2/c1-15(2)18-19(28-21(29-20(18)34)31-10-5-25-14-31)16-11-27-32(12-16)13-17(33)26-6-9-30-7-3-22(23,24)4-8-30/h5,10-12,14-15H,3-4,6-9,13H2,1-2H3,(H,26,33)(H,28,29,34)
InChIKeyOYNUHIUIJKNECH-UHFFFAOYSA-N
XLogP1.79
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide (CID 138597151) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide is CC(C)c1c(-c2cnn(CC(=O)NCCN3CCC(F)(F)CC3)c2)nc(-n2ccnc2)[nH]c1=O.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide?
The InChIKey is OYNUHIUIJKNECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O2/c1-15(2)18-19(28-21(29-20(18)34)31-10-5-25-14-31)16-11-27-32(12-16)13-17(33)26-6-9-30-7-3-22(23,24)4-8-30/h5,10-12,14-15H,3-4,6-9,13H2,1-2H3,(H,26,33)(H,28,29,34).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide?
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide has a molecular weight of 474.52 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 138597151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).