(1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C26H21F2N5O2S — CID 139439952

About (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139439952) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139439952
• Molecular Formula: C26H21F2N5O2S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.14
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CS(=O)(=O)Cc1ccc(-c2nccc([C@]34CC[C@H](C3)c3cc(-c5c(F)cccc5F)nnc34)n2)cn1
• InChI: InChI=1S/C26H21F2N5O2S/c1-36(34,35)14-17-6-5-16(13-30-17)25-29-10-8-22(31-25)26-9-7-15(12-26)18-11-21(32-33-24(18)26)23-19(27)3-2-4-20(23)28/h2-6,8,10-11,13,15H,7,9,12,14H2,1H3/t15-,26+/m1/s1
• InChIKey: YGYQEGGBHVFWRE-WZQKQDCOSA-N
• XLogP: 4.39
• TPSA: 98.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139439952) is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

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

The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CS(=O)(=O)Cc1ccc(-c2nccc([C@]34CC[C@H](C3)c3cc(-c5c(F)cccc5F)nnc34)n2)cn1.

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

The InChIKey is YGYQEGGBHVFWRE-WZQKQDCOSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c1-36(34,35)14-17-6-5-16(13-30-17)25-29-10-8-22(31-25)26-9-7-15(12-26)18-11-21(32-33-24(18)26)23-19(27)3-2-4-20(23)28/h2-6,8,10-11,13,15H,7,9,12,14H2,1H3/t15-,26+/m1/s1.

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

(1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 505.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-1-[2-[6-(methylsulfonylmethyl)-3-pyridinyl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139439952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).