2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C25H28ClF2N5O3 — CID 159665371

IUPAC2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C25H28ClF2N5O3/c1-15(2)33-20-5-4-16(10-17(20)12-21(23(33)35)36-14-22(34)29-3)11-19-18(26)13-30-24(31-19)32-8-6-25(27,28)7-9-32/h4-5,10,12-13,15H,6-9,11,14H2,1-3H3,(H,29,34)
InChIKeyMTIJMLBLUFVUSK-UHFFFAOYSA-N
MW519.98 g/mol
LogP3.98
Rot. Bonds7

About 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 159665371) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
PubChem CID159665371
Molecular FormulaC25H28ClF2N5O3
Molecular Weight519.98 g/mol
Exact Mass519.18
IUPAC Name2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C25H28ClF2N5O3/c1-15(2)33-20-5-4-16(10-17(20)12-21(23(33)35)36-14-22(34)29-3)11-19-18(26)13-30-24(31-19)32-8-6-25(27,28)7-9-32/h4-5,10,12-13,15H,6-9,11,14H2,1-3H3,(H,29,34)
InChIKeyMTIJMLBLUFVUSK-UHFFFAOYSA-N
XLogP3.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 159665371) is 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CCC(F)(F)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is MTIJMLBLUFVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-15(2)33-20-5-4-16(10-17(20)12-21(23(33)35)36-14-22(34)29-3)11-19-18(26)13-30-24(31-19)32-8-6-25(27,28)7-9-32/h4-5,10,12-13,15H,6-9,11,14H2,1-3H3,(H,29,34).
What are the key properties of 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 519.98 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 159665371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).