N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C28H24F5N7O2S — CID 139432496

About N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 139432496) has the molecular formula C28H24F5N7O2S and a molecular weight of 617.60 g/mol. Its IUPAC name is N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 139432496
• Molecular Formula: C28H24F5N7O2S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.16
• IUPAC Name: N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3cnn(CS(C)(=O)=NC(=O)C(F)(F)F)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H24F5N7O2S/c1-26(2)17-7-9-27(26,23-16(17)11-20(37-38-23)22-18(29)5-4-6-19(22)30)21-8-10-34-24(36-21)15-12-35-40(13-15)14-43(3,42)39-25(41)28(31,32)33/h4-6,8,10-13,17H,7,9,14H2,1-3H3/t17-,27+,43?/m0/s1
• InChIKey: MXWXOLZZYRQQGH-ROLPUTPXSA-N
• XLogP: 5.42
• TPSA: 115.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 139432496) is N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CC1(C)[C@H]2CC[C@@]1(c1ccnc(-c3cnn(CS(C)(=O)=NC(=O)C(F)(F)F)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is MXWXOLZZYRQQGH-ROLPUTPXSA-N. The full InChI is InChI=1S/C28H24F5N7O2S/c1-26(2)17-7-9-27(26,23-16(17)11-20(37-38-23)22-18(29)5-4-6-19(22)30)21-8-10-34-24(36-21)15-12-35-40(13-15)14-43(3,42)39-25(41)28(31,32)33/h4-6,8,10-13,17H,7,9,14H2,1-3H3/t17-,27+,43?/m0/s1.

What are the key properties of N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 617.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazol-1-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139432496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).