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]-N,N-dimethylbenzamide

C23H26F3N7O2 — CID 56943106

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]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIInChI=1S/C23H26F3N7O2/c1-23(2,26)22-30-20(35-31-22)13-7-9-33(10-8-13)19-17(25)18(27-12-28-19)29-16-6-5-14(11-15(16)24)21(34)32(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyXGJZRVVCWLCQCJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.17
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]-N,N-dimethylbenzamide

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]-N,N-dimethylbenzamide (PubChem CID 56943106) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 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]-N,N-dimethylbenzamide.

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]-N,N-dimethylbenzamide
PubChem CID56943106
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
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]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIInChI=1S/C23H26F3N7O2/c1-23(2,26)22-30-20(35-31-22)13-7-9-33(10-8-13)19-17(25)18(27-12-28-19)29-16-6-5-14(11-15(16)24)21(34)32(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyXGJZRVVCWLCQCJ-UHFFFAOYSA-N
XLogP4.17
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
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]-N,N-dimethylbenzamide with MolForge

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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]-N,N-dimethylbenzamide?
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]-N,N-dimethylbenzamide (CID 56943106) 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]-N,N-dimethylbenzamide.
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]-N,N-dimethylbenzamide?
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]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1.
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]-N,N-dimethylbenzamide?
The InChIKey is XGJZRVVCWLCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-23(2,26)22-30-20(35-31-22)13-7-9-33(10-8-13)19-17(25)18(27-12-28-19)29-16-6-5-14(11-15(16)24)21(34)32(3)4/h5-6,11-13H,7-10H2,1-4H3,(H,27,28,29).
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]-N,N-dimethylbenzamide?
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]-N,N-dimethylbenzamide has a molecular weight of 489.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 56943106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).