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

C22H20F8N8O — CID 130298525

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(C(F)(F)F)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F8N8O/c1-11-3-20(23,24)10-38(15(11)8-35-19-33-6-13(7-34-19)22(28,29)30)18(39)16-14(9-37(2)36-16)17-31-4-12(5-32-17)21(25,26)27/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,33,34,35)/t11-,15-/m1/s1
InChIKeyYHBZRIIAYJXEIC-IAQYHMDHSA-N
MW564.44 g/mol
LogP4.30
Rot. Bonds5

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone (PubChem CID 130298525) has the molecular formula C22H20F8N8O and a molecular weight of 564.44 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-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone
PubChem CID130298525
Molecular FormulaC22H20F8N8O
Molecular Weight564.44 g/mol
Exact Mass564.16
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(C(F)(F)F)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F8N8O/c1-11-3-20(23,24)10-38(15(11)8-35-19-33-6-13(7-34-19)22(28,29)30)18(39)16-14(9-37(2)36-16)17-31-4-12(5-32-17)21(25,26)27/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,33,34,35)/t11-,15-/m1/s1
InChIKeyYHBZRIIAYJXEIC-IAQYHMDHSA-N
XLogP4.30
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 54.30
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]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone (CID 130298525) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(C(F)(F)F)cn2)[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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone?
The InChIKey is YHBZRIIAYJXEIC-IAQYHMDHSA-N. The full InChI is InChI=1S/C22H20F8N8O/c1-11-3-20(23,24)10-38(15(11)8-35-19-33-6-13(7-34-19)22(28,29)30)18(39)16-14(9-37(2)36-16)17-31-4-12(5-32-17)21(25,26)27/h4-7,9,11,15H,3,8,10H2,1-2H3,(H,33,34,35)/t11-,15-/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-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone has a molecular weight of 564.44 g/mol, XLogP of 4.30, 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]-[1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-3-yl]methanone is sourced from PubChem (CID 130298525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).