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

C23H24ClF2N5O3 — CID 147359062

IUPAC2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF2N5O3/c1-27-20(32)12-34-19-10-15-8-14(4-5-18(15)30(2)21(19)33)9-17-16(24)11-28-22(29-17)31-7-3-6-23(25,26)13-31/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3,(H,27,32)
InChIKeyDGWONQOTJLTOAO-UHFFFAOYSA-N
MW491.93 g/mol
LogP2.93
Rot. Bonds6

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

2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 147359062) has the molecular formula C23H24ClF2N5O3 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID147359062
Molecular FormulaC23H24ClF2N5O3
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF2N5O3/c1-27-20(32)12-34-19-10-15-8-14(4-5-18(15)30(2)21(19)33)9-17-16(24)11-28-22(29-17)31-7-3-6-23(25,26)13-31/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3,(H,27,32)
InChIKeyDGWONQOTJLTOAO-UHFFFAOYSA-N
XLogP2.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 147359062) is 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CCCC(F)(F)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is DGWONQOTJLTOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c1-27-20(32)12-34-19-10-15-8-14(4-5-18(15)30(2)21(19)33)9-17-16(24)11-28-22(29-17)31-7-3-6-23(25,26)13-31/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3,(H,27,32).
What are the key properties of 2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 491.93 g/mol, XLogP of 2.93, 6 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-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 147359062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).