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

C20H16F2N6O4S — CID 86267320

IUPACN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F2N6O4S/c1-33(30,31)11-18(29)24-19-14(22)9-23-20(25-19)16-8-17(15-6-7-32-27-15)28(26-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,23,24,25,29)
InChIKeyZXRDVYZJLMCWQT-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.30
Rot. Bonds7

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

N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide (PubChem CID 86267320) has the molecular formula C20H16F2N6O4S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide
PubChem CID86267320
Molecular FormulaC20H16F2N6O4S
Molecular Weight474.45 g/mol
Exact Mass474.09
IUPAC NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H16F2N6O4S/c1-33(30,31)11-18(29)24-19-14(22)9-23-20(25-19)16-8-17(15-6-7-32-27-15)28(26-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,23,24,25,29)
InChIKeyZXRDVYZJLMCWQT-UHFFFAOYSA-N
XLogP2.30
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide (CID 86267320) is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide?
The InChIKey is ZXRDVYZJLMCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O4S/c1-33(30,31)11-18(29)24-19-14(22)9-23-20(25-19)16-8-17(15-6-7-32-27-15)28(26-16)10-12-4-2-3-5-13(12)21/h2-9H,10-11H2,1H3,(H,23,24,25,29).
What are the key properties of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide?
N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide has a molecular weight of 474.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 86267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).