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-methylbenzamide

C22H24F3N7O2 — CID 56963355

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-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIInChI=1S/C22H24F3N7O2/c1-22(2,25)21-30-20(34-31-21)12-6-8-32(9-7-12)18-16(24)17(27-11-28-18)29-15-5-4-13(10-14(15)23)19(33)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,26,33)(H,27,28,29)
InChIKeyFMRPIGDLTFIDAK-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.83
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-methylbenzamide

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-methylbenzamide (PubChem CID 56963355) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 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-methylbenzamide.

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-methylbenzamide
PubChem CID56963355
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
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-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIInChI=1S/C22H24F3N7O2/c1-22(2,25)21-30-20(34-31-21)12-6-8-32(9-7-12)18-16(24)17(27-11-28-18)29-15-5-4-13(10-14(15)23)19(33)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,26,33)(H,27,28,29)
InChIKeyFMRPIGDLTFIDAK-UHFFFAOYSA-N
XLogP3.83
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.83
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]-N-methylbenzamide with MolForge

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Related Compounds

2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11669987
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)(4-methylpiperazin-1-yl)methanone
CID 25176840
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-N-(4-(trifluoromethyl)phenyl)piperidine-1-carboxamide
CID 44236320
(4-Pyridin-4-ylpiperazin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523981
3-fluoro-4-(5-fluoro-6-(4-(3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)pyrimidin-4-ylamino)-N,N-dimethylbenzamide
CID 56943106
3-Fluoro-4-(5-fluoro-6-(4-(3-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)pyrimidin-4-ylamino)benzamide
CID 56963356
US10450297, Example 235
CID 57584501
US10450297, Example 266
CID 57584540
US10450297, Example 265
CID 57584764
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 44563151

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-methylbenzamide?
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-methylbenzamide (CID 56963355) 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-methylbenzamide.
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-methylbenzamide?
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-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is FMRPIGDLTFIDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-22(2,25)21-30-20(34-31-21)12-6-8-32(9-7-12)18-16(24)17(27-11-28-18)29-15-5-4-13(10-14(15)23)19(33)26-3/h4-5,10-12H,6-9H2,1-3H3,(H,26,33)(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-methylbenzamide?
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-methylbenzamide has a molecular weight of 475.48 g/mol, XLogP of 3.83, 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]-N-methylbenzamide is sourced from PubChem (CID 56963355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).