[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone

C23H21F8N7O — CID 130298539

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2cccc(C(F)(F)F)n2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F8N7O/c1-12-6-21(24,25)11-38(16(12)9-34-20-32-7-13(8-33-20)22(26,27)28)19(39)18-14(10-37(2)36-18)15-4-3-5-17(35-15)23(29,30)31/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,32,33,34)/t12-,16-/m1/s1
InChIKeyYEHLRXQLBNRBRJ-MLGOLLRUSA-N
MW563.45 g/mol
LogP4.91
Rot. Bonds5

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone (PubChem CID 130298539) has the molecular formula C23H21F8N7O and a molecular weight of 563.45 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone
PubChem CID130298539
Molecular FormulaC23H21F8N7O
Molecular Weight563.45 g/mol
Exact Mass563.17
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2cccc(C(F)(F)F)n2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F8N7O/c1-12-6-21(24,25)11-38(16(12)9-34-20-32-7-13(8-33-20)22(26,27)28)19(39)18-14(10-37(2)36-18)15-4-3-5-17(35-15)23(29,30)31/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,32,33,34)/t12-,16-/m1/s1
InChIKeyYEHLRXQLBNRBRJ-MLGOLLRUSA-N
XLogP4.91
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone (CID 130298539) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2cccc(C(F)(F)F)n2)[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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone?
The InChIKey is YEHLRXQLBNRBRJ-MLGOLLRUSA-N. The full InChI is InChI=1S/C23H21F8N7O/c1-12-6-21(24,25)11-38(16(12)9-34-20-32-7-13(8-33-20)22(26,27)28)19(39)18-14(10-37(2)36-18)15-4-3-5-17(35-15)23(29,30)31/h3-5,7-8,10,12,16H,6,9,11H2,1-2H3,(H,32,33,34)/t12-,16-/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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone has a molecular weight of 563.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 130298539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).