1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

C23H19FN4OS — CID 161393036

IUPAC1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cnc(-c4ncccc4F)s3)cc2C)ccn1
InChIInChI=1S/C23H19FN4OS/c1-14-10-16(12-27-21(14)17-7-9-25-15(2)11-17)5-6-19(29)20-13-28-23(30-20)22-18(24)4-3-8-26-22/h3-4,7-13H,5-6H2,1-2H3
InChIKeyKAHZCEJSZFRTCP-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.23
Rot. Bonds6

About 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one

1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (PubChem CID 161393036) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
PubChem CID161393036
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one
SMILESCc1cc(-c2ncc(CCC(=O)c3cnc(-c4ncccc4F)s3)cc2C)ccn1
InChIInChI=1S/C23H19FN4OS/c1-14-10-16(12-27-21(14)17-7-9-25-15(2)11-17)5-6-19(29)20-13-28-23(30-20)22-18(24)4-3-8-26-22/h3-4,7-13H,5-6H2,1-2H3
InChIKeyKAHZCEJSZFRTCP-UHFFFAOYSA-N
XLogP5.23
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one (CID 161393036) is 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is Cc1cc(-c2ncc(CCC(=O)c3cnc(-c4ncccc4F)s3)cc2C)ccn1.
What is the InChIKey of 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
The InChIKey is KAHZCEJSZFRTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14-10-16(12-27-21(14)17-7-9-25-15(2)11-17)5-6-19(29)20-13-28-23(30-20)22-18(24)4-3-8-26-22/h3-4,7-13H,5-6H2,1-2H3.
What are the key properties of 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one?
1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one has a molecular weight of 418.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl]-3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 161393036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).