3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C24H23ClFN3O4 — CID 142593642

IUPAC3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cnc(C3CCc4ccc(CC(C)C(=O)O)c(F)c4O3)c(C)n2)c(Cl)cn1
InChIInChI=1S/C24H23ClFN3O4/c1-12(24(30)31)8-15-5-4-14-6-7-19(33-23(14)21(15)26)22-13(2)29-18(11-28-22)16-9-20(32-3)27-10-17(16)25/h4-5,9-12,19H,6-8H2,1-3H3,(H,30,31)
InChIKeyCDJPUPXEJIPQFA-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.98
Rot. Bonds6

About 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 142593642) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID142593642
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cnc(C3CCc4ccc(CC(C)C(=O)O)c(F)c4O3)c(C)n2)c(Cl)cn1
InChIInChI=1S/C24H23ClFN3O4/c1-12(24(30)31)8-15-5-4-14-6-7-19(33-23(14)21(15)26)22-13(2)29-18(11-28-22)16-9-20(32-3)27-10-17(16)25/h4-5,9-12,19H,6-8H2,1-3H3,(H,30,31)
InChIKeyCDJPUPXEJIPQFA-UHFFFAOYSA-N
XLogP4.98
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 142593642) is 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2cnc(C3CCc4ccc(CC(C)C(=O)O)c(F)c4O3)c(C)n2)c(Cl)cn1.
What is the InChIKey of 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is CDJPUPXEJIPQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-12(24(30)31)8-15-5-4-14-6-7-19(33-23(14)21(15)26)22-13(2)29-18(11-28-22)16-9-20(32-3)27-10-17(16)25/h4-5,9-12,19H,6-8H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 471.92 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142593642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).