N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide

C28H24F2N6O — CID 139432514

About N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide

N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide (PubChem CID 139432514) has the molecular formula C28H24F2N6O and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide
• PubChem CID: 139432514
• Molecular Formula: C28H24F2N6O
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
• InChI: InChI=1S/C28H24F2N6O/c1-15(37)33-26-31-13-16(14-32-26)21-8-5-9-23(34-21)28-11-10-18(27(28,2)3)17-12-22(35-36-25(17)28)24-19(29)6-4-7-20(24)30/h4-9,12-14,18H,10-11H2,1-3H3,(H,31,32,33,37)/t18-,28-/m0/s1
• InChIKey: LFHCSLUMAZPJLQ-JMQGSBJISA-N
• XLogP: 5.44
• TPSA: 93.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide?

The IUPAC name of N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide (CID 139432514) is N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide is CC(=O)Nc1ncc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1.

What is the InChIKey of N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide?

The InChIKey is LFHCSLUMAZPJLQ-JMQGSBJISA-N. The full InChI is InChI=1S/C28H24F2N6O/c1-15(37)33-26-31-13-16(14-32-26)21-8-5-9-23(34-21)28-11-10-18(27(28,2)3)17-12-22(35-36-25(17)28)24-19(29)6-4-7-20(24)30/h4-9,12-14,18H,10-11H2,1-3H3,(H,31,32,33,37)/t18-,28-/m0/s1.

What are the key properties of N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide?

N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide has a molecular weight of 498.54 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 139432514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).