3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide

C21H22F3N7O2 — CID 56963356

IUPAC3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide
SMILESCC(C)(F)c1noc(C2CCN(c3ncnc(Nc4ccc(C(N)=O)cc4F)c3F)CC2)n1
InChIInChI=1S/C21H22F3N7O2/c1-21(2,24)20-29-19(33-30-20)11-5-7-31(8-6-11)18-15(23)17(26-10-27-18)28-14-4-3-12(16(25)32)9-13(14)22/h3-4,9-11H,5-8H2,1-2H3,(H2,25,32)(H,26,27,28)
InChIKeyRHYMOJWEUNUDFE-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.57
Rot. Bonds6

About 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide

3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 56963356) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide
PubChem CID56963356
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide
SMILESCC(C)(F)c1noc(C2CCN(c3ncnc(Nc4ccc(C(N)=O)cc4F)c3F)CC2)n1
InChIInChI=1S/C21H22F3N7O2/c1-21(2,24)20-29-19(33-30-20)11-5-7-31(8-6-11)18-15(23)17(26-10-27-18)28-14-4-3-12(16(25)32)9-13(14)22/h3-4,9-11H,5-8H2,1-2H3,(H2,25,32)(H,26,27,28)
InChIKeyRHYMOJWEUNUDFE-UHFFFAOYSA-N
XLogP3.57
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

CID 11669987
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CID 25176840
CID 25176840
CID 11518075
CID 11518075
CID 44236320
CID 44236320
CID 44523981
CID 44523981
CID 56943106
CID 56943106
CID 56963355
CID 56963355
CID 57584501
CID 57584501
CID 57584540
CID 57584540
CID 44563151
CID 44563151
CID 155554413
CID 155554413
CID 156011493
CID 156011493

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide (CID 56963356) is 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide is CC(C)(F)c1noc(C2CCN(c3ncnc(Nc4ccc(C(N)=O)cc4F)c3F)CC2)n1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide?
The InChIKey is RHYMOJWEUNUDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-21(2,24)20-29-19(33-30-20)11-5-7-31(8-6-11)18-15(23)17(26-10-27-18)28-14-4-3-12(16(25)32)9-13(14)22/h3-4,9-11H,5-8H2,1-2H3,(H2,25,32)(H,26,27,28).
What are the key properties of 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide?
3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 461.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-6-[4-[3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 56963356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).