4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine

C23H25F2N5S — CID 145047045

IUPAC4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine
SMILESC=C(C)c1cc(-c2ncc(F)c(N3CCSC(C)(C)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C23H25F2N5S/c1-15(2)20-11-19(28-30(20)13-16-7-5-6-8-17(16)24)21-26-12-18(25)22(27-21)29-9-10-31-23(3,4)14-29/h5-8,11-12H,1,9-10,13-14H2,2-4H3
InChIKeyOQDDDVBWPZNUDO-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.03
Rot. Bonds5

About 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine (PubChem CID 145047045) has the molecular formula C23H25F2N5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine
PubChem CID145047045
Molecular FormulaC23H25F2N5S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine
SMILESC=C(C)c1cc(-c2ncc(F)c(N3CCSC(C)(C)C3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C23H25F2N5S/c1-15(2)20-11-19(28-30(20)13-16-7-5-6-8-17(16)24)21-26-12-18(25)22(27-21)29-9-10-31-23(3,4)14-29/h5-8,11-12H,1,9-10,13-14H2,2-4H3
InChIKeyOQDDDVBWPZNUDO-UHFFFAOYSA-N
XLogP5.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine?
The IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine (CID 145047045) is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine is C=C(C)c1cc(-c2ncc(F)c(N3CCSC(C)(C)C3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine?
The InChIKey is OQDDDVBWPZNUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5S/c1-15(2)20-11-19(28-30(20)13-16-7-5-6-8-17(16)24)21-26-12-18(25)22(27-21)29-9-10-31-23(3,4)14-29/h5-8,11-12H,1,9-10,13-14H2,2-4H3.
What are the key properties of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine?
4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine has a molecular weight of 441.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine is sourced from PubChem (CID 145047045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).