10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C28H27F2N7O2 — CID 167551826

About 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 167551826) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

• Compound Name: 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• PubChem CID: 167551826
• Molecular Formula: C28H27F2N7O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(F)F)cn5nc6c(c45)C=NC6)cn2)C3)cn1
• InChI: InChI=1S/C28H27F2N7O2/c1-38-27-5-2-17(8-33-27)12-36-19-6-20(36)14-35(13-19)26-4-3-18(9-32-26)22-7-21(39-16-25(29)30)15-37-28(22)23-10-31-11-24(23)34-37/h2-5,7-10,15,19-20,25H,6,11-14,16H2,1H3
• InChIKey: CMUFKVBFMAMCIX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 80.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The IUPAC name of 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 167551826) is 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

What is the SMILES notation for 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The canonical SMILES for 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(F)F)cn5nc6c(c45)C=NC6)cn2)C3)cn1.

What is the InChIKey of 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The InChIKey is CMUFKVBFMAMCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-38-27-5-2-17(8-33-27)12-36-19-6-20(36)14-35(13-19)26-4-3-18(9-32-26)22-7-21(39-16-25(29)30)15-37-28(22)23-10-31-11-24(23)34-37/h2-5,7-10,15,19-20,25H,6,11-14,16H2,1H3.

What are the key properties of 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 531.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,2-difluoroethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 167551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).