4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide

C20H20F4N6O2 — CID 85468812

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CC(F)(F)F)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C20H20F4N6O2/c1-25-18(31)14-5-13(17(21)16(6-14)32-2)4-3-12-7-26-19(27-8-12)29-15-9-28-30(10-15)11-20(22,23)24/h5-10H,3-4,11H2,1-2H3,(H,25,31)(H,26,27,29)
InChIKeyIQEZKHXWFHVDAA-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.27
Rot. Bonds8

About 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85468812) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID85468812
Molecular FormulaC20H20F4N6O2
Molecular Weight452.41 g/mol
Exact Mass452.16
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(CC(F)(F)F)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C20H20F4N6O2/c1-25-18(31)14-5-13(17(21)16(6-14)32-2)4-3-12-7-26-19(27-8-12)29-15-9-28-30(10-15)11-20(22,23)24/h5-10H,3-4,11H2,1-2H3,(H,25,31)(H,26,27,29)
InChIKeyIQEZKHXWFHVDAA-UHFFFAOYSA-N
XLogP3.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide (CID 85468812) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(CC(F)(F)F)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is IQEZKHXWFHVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O2/c1-25-18(31)14-5-13(17(21)16(6-14)32-2)4-3-12-7-26-19(27-8-12)29-15-9-28-30(10-15)11-20(22,23)24/h5-10H,3-4,11H2,1-2H3,(H,25,31)(H,26,27,29).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 452.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85468812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).