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]propane-2-sulfonamide

C29H28F2N6O2S — CID 139432153

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]propane-2-sulfonamide

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]propane-2-sulfonamide (PubChem CID 139432153) has the molecular formula C29H28F2N6O2S and a molecular weight of 562.65 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
• PubChem CID: 139432153
• Molecular Formula: C29H28F2N6O2S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• 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]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1ncc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
• InChI: InChI=1S/C29H28F2N6O2S/c1-16(2)40(38,39)37-27-32-14-17(15-33-27)22-9-6-10-24(34-22)29-12-11-19(28(29,3)4)18-13-23(35-36-26(18)29)25-20(30)7-5-8-21(25)31/h5-10,13-16,19H,11-12H2,1-4H3,(H,32,33,37)/t19-,29-/m0/s1
• InChIKey: GWRSLGUIAPFELI-SLQAJWMNSA-N
• XLogP: 5.63
• TPSA: 110.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]propane-2-sulfonamide?

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]propane-2-sulfonamide (CID 139432153) 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]propane-2-sulfonamide.

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]propane-2-sulfonamide?

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]propane-2-sulfonamide is CC(C)S(=O)(=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]propane-2-sulfonamide?

The InChIKey is GWRSLGUIAPFELI-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H28F2N6O2S/c1-16(2)40(38,39)37-27-32-14-17(15-33-27)22-9-6-10-24(34-22)29-12-11-19(28(29,3)4)18-13-23(35-36-26(18)29)25-20(30)7-5-8-21(25)31/h5-10,13-16,19H,11-12H2,1-4H3,(H,32,33,37)/t19-,29-/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]propane-2-sulfonamide?

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]propane-2-sulfonamide has a molecular weight of 562.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]propane-2-sulfonamide is sourced from PubChem (CID 139432153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).