2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

C23H15ClF5N3O6 — CID 131986157

IUPAC2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H14ClF2N3O4.C2HF3O2/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14;3-2(4,5)1(6)7/h1-7,9,11,17,21H,8H2,(H,29,30);(H,6,7)
InChIKeyQRMBUELSKRSJDK-UHFFFAOYSA-N
MW559.83 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid

2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131986157) has the molecular formula C23H15ClF5N3O6 and a molecular weight of 559.83 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131986157
Molecular FormulaC23H15ClF5N3O6
Molecular Weight559.83 g/mol
Exact Mass559.06
IUPAC Name2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H14ClF2N3O4.C2HF3O2/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14;3-2(4,5)1(6)7/h1-7,9,11,17,21H,8H2,(H,29,30);(H,6,7)
InChIKeyQRMBUELSKRSJDK-UHFFFAOYSA-N
XLogP4.54
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.83
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid (CID 131986157) is 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccn2)C(=O)O)cc1OC(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QRMBUELSKRSJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O4.C2HF3O2/c22-13-5-4-12(10-25)15(7-13)16-9-19(28)27(11-18(16)31-21(23)24)17(20(29)30)8-14-3-1-2-6-26-14;3-2(4,5)1(6)7/h1-7,9,11,17,21H,8H2,(H,29,30);(H,6,7).
What are the key properties of 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131986157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).