2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one

C22H22F8N8O — CID 174004215

IUPAC2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one
SMILESC[C@@H]1CC(F)(F)CN(C(=O)C(N)=C(/C=N/CC(F)(F)F)c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F8N8O/c1-12-5-20(23,24)11-38(15(12)9-37-19-35-6-13(7-36-19)22(28,29)30)18(39)16(31)14(8-32-10-21(25,26)27)17-33-3-2-4-34-17/h2-4,6-8,12,15H,5,9-11,31H2,1H3,(H,35,36,37)/b16-14?,32-8+/t12-,15?/m1/s1
InChIKeyNRERIKKIOAIEFX-YWAKLBLXSA-N
MW566.46 g/mol
LogP3.57
Rot. Bonds7

About 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one

2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one (PubChem CID 174004215) has the molecular formula C22H22F8N8O and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one
PubChem CID174004215
Molecular FormulaC22H22F8N8O
Molecular Weight566.46 g/mol
Exact Mass566.18
IUPAC Name2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one
SMILESC[C@@H]1CC(F)(F)CN(C(=O)C(N)=C(/C=N/CC(F)(F)F)c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F8N8O/c1-12-5-20(23,24)11-38(15(12)9-37-19-35-6-13(7-36-19)22(28,29)30)18(39)16(31)14(8-32-10-21(25,26)27)17-33-3-2-4-34-17/h2-4,6-8,12,15H,5,9-11,31H2,1H3,(H,35,36,37)/b16-14?,32-8+/t12-,15?/m1/s1
InChIKeyNRERIKKIOAIEFX-YWAKLBLXSA-N
XLogP3.57
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one?
The IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one (CID 174004215) is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one.
What is the SMILES notation for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one?
The canonical SMILES for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one is C[C@@H]1CC(F)(F)CN(C(=O)C(N)=C(/C=N/CC(F)(F)F)c2ncccn2)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one?
The InChIKey is NRERIKKIOAIEFX-YWAKLBLXSA-N. The full InChI is InChI=1S/C22H22F8N8O/c1-12-5-20(23,24)11-38(15(12)9-37-19-35-6-13(7-36-19)22(28,29)30)18(39)16(31)14(8-32-10-21(25,26)27)17-33-3-2-4-34-17/h2-4,6-8,12,15H,5,9-11,31H2,1H3,(H,35,36,37)/b16-14?,32-8+/t12-,15?/m1/s1.
What are the key properties of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one?
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one has a molecular weight of 566.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-pyrimidin-2-yl-4-(2,2,2-trifluoroethylimino)but-2-en-1-one is sourced from PubChem (CID 174004215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).