2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide

C17H18F2N6O3S — CID 118150187

IUPAC2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide
SMILESCOc1cc(-c2ncc(F)c(NCCS(N)(=O)=O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C17H18F2N6O3S/c1-28-15-8-14(24-25(15)10-11-4-2-3-5-12(11)18)17-22-9-13(19)16(23-17)21-6-7-29(20,26)27/h2-5,8-9H,6-7,10H2,1H3,(H2,20,26,27)(H,21,22,23)
InChIKeyVSXAVGVFLSCWKB-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.38
Rot. Bonds8

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide (PubChem CID 118150187) has the molecular formula C17H18F2N6O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide
PubChem CID118150187
Molecular FormulaC17H18F2N6O3S
Molecular Weight424.43 g/mol
Exact Mass424.11
IUPAC Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide
SMILESCOc1cc(-c2ncc(F)c(NCCS(N)(=O)=O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C17H18F2N6O3S/c1-28-15-8-14(24-25(15)10-11-4-2-3-5-12(11)18)17-22-9-13(19)16(23-17)21-6-7-29(20,26)27/h2-5,8-9H,6-7,10H2,1H3,(H2,20,26,27)(H,21,22,23)
InChIKeyVSXAVGVFLSCWKB-UHFFFAOYSA-N
XLogP1.38
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide?
The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide (CID 118150187) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide.
What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide?
The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide is COc1cc(-c2ncc(F)c(NCCS(N)(=O)=O)n2)nn1Cc1ccccc1F.
What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide?
The InChIKey is VSXAVGVFLSCWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O3S/c1-28-15-8-14(24-25(15)10-11-4-2-3-5-12(11)18)17-22-9-13(19)16(23-17)21-6-7-29(20,26)27/h2-5,8-9H,6-7,10H2,1H3,(H2,20,26,27)(H,21,22,23).
What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide?
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide has a molecular weight of 424.43 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 118150187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).