2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C24H24ClF2N5O3 — CID 147909461

IUPAC2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CC5CC4CC5(F)F)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H24ClF2N5O3/c1-28-21(33)12-35-20-7-14-5-13(3-4-19(14)31(2)22(20)34)6-18-17(25)10-29-23(30-18)32-11-15-8-16(32)9-24(15,26)27/h3-5,7,10,15-16H,6,8-9,11-12H2,1-2H3,(H,28,33)
InChIKeyIFVBAWOXAOKTMB-UHFFFAOYSA-N
MW503.94 g/mol
LogP2.93
Rot. Bonds6

About 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 147909461) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID147909461
Molecular FormulaC24H24ClF2N5O3
Molecular Weight503.94 g/mol
Exact Mass503.15
IUPAC Name2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CC5CC4CC5(F)F)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H24ClF2N5O3/c1-28-21(33)12-35-20-7-14-5-13(3-4-19(14)31(2)22(20)34)6-18-17(25)10-29-23(30-18)32-11-15-8-16(32)9-24(15,26)27/h3-5,7,10,15-16H,6,8-9,11-12H2,1-2H3,(H,28,33)
InChIKeyIFVBAWOXAOKTMB-UHFFFAOYSA-N
XLogP2.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-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-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 147909461) is 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-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-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Cc3nc(N4CC5CC4CC5(F)F)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is IFVBAWOXAOKTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-28-21(33)12-35-20-7-14-5-13(3-4-19(14)31(2)22(20)34)6-18-17(25)10-29-23(30-18)32-11-15-8-16(32)9-24(15,26)27/h3-5,7,10,15-16H,6,8-9,11-12H2,1-2H3,(H,28,33).
What are the key properties of 2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 503.94 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-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 147909461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).