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

C21H21F5N8O — CID 130298664

IUPAC5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde
SMILESC[C@@H]1CC(F)(F)CN(c2c(-c3ccncn3)c(C=O)nn2C)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F5N8O/c1-12-5-20(22,23)10-34(16(12)8-30-19-28-6-13(7-29-19)21(24,25)26)18-17(14-3-4-27-11-31-14)15(9-35)32-33(18)2/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3,(H,28,29,30)/t12-,16-/m1/s1
InChIKeyAFMBKTQZAWZNPS-MLGOLLRUSA-N
MW496.44 g/mol
LogP3.46
Rot. Bonds6

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

5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde (PubChem CID 130298664) has the molecular formula C21H21F5N8O and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde
PubChem CID130298664
Molecular FormulaC21H21F5N8O
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde
SMILESC[C@@H]1CC(F)(F)CN(c2c(-c3ccncn3)c(C=O)nn2C)[C@@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21F5N8O/c1-12-5-20(22,23)10-34(16(12)8-30-19-28-6-13(7-29-19)21(24,25)26)18-17(14-3-4-27-11-31-14)15(9-35)32-33(18)2/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3,(H,28,29,30)/t12-,16-/m1/s1
InChIKeyAFMBKTQZAWZNPS-MLGOLLRUSA-N
XLogP3.46
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?
The IUPAC name of 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde (CID 130298664) is 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde is C[C@@H]1CC(F)(F)CN(c2c(-c3ccncn3)c(C=O)nn2C)[C@@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?
The InChIKey is AFMBKTQZAWZNPS-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H21F5N8O/c1-12-5-20(22,23)10-34(16(12)8-30-19-28-6-13(7-29-19)21(24,25)26)18-17(14-3-4-27-11-31-14)15(9-35)32-33(18)2/h3-4,6-7,9,11-12,16H,5,8,10H2,1-2H3,(H,28,29,30)/t12-,16-/m1/s1.
What are the key properties of 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde?
5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde has a molecular weight of 496.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-methyl-4-pyrimidin-4-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 130298664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).