[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C21H20F6N8O — CID 138624244

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)c(F)c2-c2ncccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H20F6N8O/c1-11-6-20(23,24)10-35(13(11)9-32-19-30-7-12(8-31-19)21(25,26)27)18(36)15-14(16(22)34(2)33-15)17-28-4-3-5-29-17/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,30,31,32)/t11-,13-/m1/s1
InChIKeyDIOQAOXLMLLRMF-DGCLKSJQSA-N
MW514.43 g/mol
LogP3.42
Rot. Bonds5

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 138624244) has the molecular formula C21H20F6N8O and a molecular weight of 514.43 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID138624244
Molecular FormulaC21H20F6N8O
Molecular Weight514.43 g/mol
Exact Mass514.17
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)c(F)c2-c2ncccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H20F6N8O/c1-11-6-20(23,24)10-35(13(11)9-32-19-30-7-12(8-31-19)21(25,26)27)18(36)15-14(16(22)34(2)33-15)17-28-4-3-5-29-17/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,30,31,32)/t11-,13-/m1/s1
InChIKeyDIOQAOXLMLLRMF-DGCLKSJQSA-N
XLogP3.42
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 138624244) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)c(F)c2-c2ncccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is DIOQAOXLMLLRMF-DGCLKSJQSA-N. The full InChI is InChI=1S/C21H20F6N8O/c1-11-6-20(23,24)10-35(13(11)9-32-19-30-7-12(8-31-19)21(25,26)27)18(36)15-14(16(22)34(2)33-15)17-28-4-3-5-29-17/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,30,31,32)/t11-,13-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 514.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-fluoro-1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 138624244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).