4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

C21H18F2N6O3S — CID 90446249

IUPAC4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C21H18F2N6O3S/c22-15-4-2-1-3-14(15)13-29-19(17-5-8-32-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-6-9-33(30,31)10-7-28/h1-5,8,11-12H,6-7,9-10,13H2
InChIKeyBNKCFSQOTBKGJD-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.56
Rot. Bonds5

About 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 90446249) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID90446249
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C21H18F2N6O3S/c22-15-4-2-1-3-14(15)13-29-19(17-5-8-32-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-6-9-33(30,31)10-7-28/h1-5,8,11-12H,6-7,9-10,13H2
InChIKeyBNKCFSQOTBKGJD-UHFFFAOYSA-N
XLogP2.56
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 90446249) is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BNKCFSQOTBKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c22-15-4-2-1-3-14(15)13-29-19(17-5-8-32-27-17)11-18(26-29)20-24-12-16(23)21(25-20)28-6-9-33(30,31)10-7-28/h1-5,8,11-12H,6-7,9-10,13H2.
What are the key properties of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 472.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 90446249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).