1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H15F5N6O3S — CID 68979493

IUPAC1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C21H15F5N6O3S/c1-32-18-12(9-27-20(30-18)36(2,34)35)17(31-32)10-3-6-15(14(23)7-10)28-19(33)29-16-8-11(21(24,25)26)4-5-13(16)22/h3-9H,1-2H3,(H2,28,29,33)
InChIKeyJKBPTODLELSXAT-UHFFFAOYSA-N
MW526.45 g/mol
LogP4.37
Rot. Bonds4

About 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 68979493) has the molecular formula C21H15F5N6O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID68979493
Molecular FormulaC21H15F5N6O3S
Molecular Weight526.45 g/mol
Exact Mass526.08
IUPAC Name1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C21H15F5N6O3S/c1-32-18-12(9-27-20(30-18)36(2,34)35)17(31-32)10-3-6-15(14(23)7-10)28-19(33)29-16-8-11(21(24,25)26)4-5-13(16)22/h3-9H,1-2H3,(H2,28,29,33)
InChIKeyJKBPTODLELSXAT-UHFFFAOYSA-N
XLogP4.37
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 68979493) is 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JKBPTODLELSXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N6O3S/c1-32-18-12(9-27-20(30-18)36(2,34)35)17(31-32)10-3-6-15(14(23)7-10)28-19(33)29-16-8-11(21(24,25)26)4-5-13(16)22/h3-9H,1-2H3,(H2,28,29,33).
What are the key properties of 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 526.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).