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

C21H21F5N8O — CID 130342233

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F5N8O/c1-12-6-20(22,23)11-34(15(12)9-31-19-29-7-13(8-30-19)21(24,25)26)18(35)16-14(10-33(2)32-16)17-27-4-3-5-28-17/h3-5,7-8,10,12,15H,6,9,11H2,1-2H3,(H,29,30,31)/t12-,15?/m1/s1
InChIKeyQEMYXMRZSJMQFL-KEKZHRQWSA-N
MW496.44 g/mol
LogP3.28
Rot. Bonds5

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130342233) has the molecular formula C21H21F5N8O and a molecular weight of 496.44 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID130342233
Molecular FormulaC21H21F5N8O
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F5N8O/c1-12-6-20(22,23)11-34(15(12)9-31-19-29-7-13(8-30-19)21(24,25)26)18(35)16-14(10-33(2)32-16)17-27-4-3-5-28-17/h3-5,7-8,10,12,15H,6,9,11H2,1-2H3,(H,29,30,31)/t12-,15?/m1/s1
InChIKeyQEMYXMRZSJMQFL-KEKZHRQWSA-N
XLogP3.28
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130342233) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is QEMYXMRZSJMQFL-KEKZHRQWSA-N. The full InChI is InChI=1S/C21H21F5N8O/c1-12-6-20(22,23)11-34(15(12)9-31-19-29-7-13(8-30-19)21(24,25)26)18(35)16-14(10-33(2)32-16)17-27-4-3-5-28-17/h3-5,7-8,10,12,15H,6,9,11H2,1-2H3,(H,29,30,31)/t12-,15?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 496.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130342233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).