3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide

C27H26F2N8O — CID 139432438

IUPAC3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C27H26F2N8O/c1-26(2)16-9-11-27(26,24-15(16)13-19(34-35-24)23-17(28)5-4-6-18(23)29)20-10-12-31-25(33-20)37-14-32-21(36-37)7-8-22(38)30-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3,(H,30,38)/t16-,27-/m0/s1
InChIKeyMREGKLVEMZOUPL-OQRWROFFSA-N
MW516.56 g/mol
LogP3.67
Rot. Bonds6

About 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide

3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide (PubChem CID 139432438) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide
PubChem CID139432438
Molecular FormulaC27H26F2N8O
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
InChIInChI=1S/C27H26F2N8O/c1-26(2)16-9-11-27(26,24-15(16)13-19(34-35-24)23-17(28)5-4-6-18(23)29)20-10-12-31-25(33-20)37-14-32-21(36-37)7-8-22(38)30-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3,(H,30,38)/t16-,27-/m0/s1
InChIKeyMREGKLVEMZOUPL-OQRWROFFSA-N
XLogP3.67
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287606
1-[4-[(1S,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]-N-methyl-1,2,4-triazole-3-sulfonamide
CID 139440157
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432039
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135296042
ethyl 1-[1-[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]-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
CID 139432392
1-[4-[(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]pyrazole-3-carboxamide
CID 135297879
(1R,8R)-5-(2,6-difluorophenyl)-1-[6-methoxy-2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432477
3-[5-[4-[(1S,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]pyrimidin-2-yl]propanamide
CID 139432559
2-[5-[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]pyrimidin-2-yl]acetamide
CID 139432445
2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpyrimidine-4-carboxamide
CID 135287295
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]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide
CID 135287563
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135287928

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide (CID 139432438) is 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide is CNC(=O)CCc1ncn(-c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.
What is the InChIKey of 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide?
The InChIKey is MREGKLVEMZOUPL-OQRWROFFSA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-26(2)16-9-11-27(26,24-15(16)13-19(34-35-24)23-17(28)5-4-6-18(23)29)20-10-12-31-25(33-20)37-14-32-21(36-37)7-8-22(38)30-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3,(H,30,38)/t16-,27-/m0/s1.
What are the key properties of 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide?
3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide has a molecular weight of 516.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(1S,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]-1,2,4-triazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 139432438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).