3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide

C19H19FN6O2S — CID 53168041

IUPAC3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(-c3ncc(N4CCSCC4)cn3)c2)cc1F
InChIInChI=1S/C19H19FN6O2S/c1-28-17-3-2-13(8-16(17)20)18(27)24-14-9-23-26(12-14)19-21-10-15(11-22-19)25-4-6-29-7-5-25/h2-3,8-12H,4-7H2,1H3,(H,24,27)
InChIKeyGNIWLEZASYAOHC-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.62
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide

3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide (PubChem CID 53168041) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
PubChem CID53168041
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(-c3ncc(N4CCSCC4)cn3)c2)cc1F
InChIInChI=1S/C19H19FN6O2S/c1-28-17-3-2-13(8-16(17)20)18(27)24-14-9-23-26(12-14)19-21-10-15(11-22-19)25-4-6-29-7-5-25/h2-3,8-12H,4-7H2,1H3,(H,24,27)
InChIKeyGNIWLEZASYAOHC-UHFFFAOYSA-N
XLogP2.62
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide (CID 53168041) is 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide is COc1ccc(C(=O)Nc2cnn(-c3ncc(N4CCSCC4)cn3)c2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
The InChIKey is GNIWLEZASYAOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-28-17-3-2-13(8-16(17)20)18(27)24-14-9-23-26(12-14)19-21-10-15(11-22-19)25-4-6-29-7-5-25/h2-3,8-12H,4-7H2,1H3,(H,24,27).
What are the key properties of 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide?
3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[1-(5-thiomorpholin-4-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 53168041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).