N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane

C25H32F4N6O2 — CID 164600018

About N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane

N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane (PubChem CID 164600018) has the molecular formula C25H32F4N6O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane.

Molecular Properties

• Compound Name: N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane
• PubChem CID: 164600018
• Molecular Formula: C25H32F4N6O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane
• SMILES: C.CC.CC.CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(C#N)c2)c2cnc3cc(C(F)F)nn3c21
• InChI: InChI=1S/C20H16F4N6O2.2C2H6.CH4/c1-20(2)5-11(12-8-26-14-4-13(16(21)22)29-30(14)15(12)20)17(31)28-10-3-9(6-25)18(27-7-10)32-19(23)24;2*1-2;/h3-4,7-8,11,16,19H,5H2,1-2H3,(H,28,31);2*1-2H3;1H4
• InChIKey: GMLIWCYYAIVORO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 105.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane?

The IUPAC name of N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane (CID 164600018) is N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane.

What is the SMILES notation for N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane?

The canonical SMILES for N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane is C.CC.CC.CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(C#N)c2)c2cnc3cc(C(F)F)nn3c21.

What is the InChIKey of N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane?

The InChIKey is GMLIWCYYAIVORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2.2C2H6.CH4/c1-20(2)5-11(12-8-26-14-4-13(16(21)22)29-30(14)15(12)20)17(31)28-10-3-9(6-25)18(27-7-10)32-19(23)24;2*1-2;/h3-4,7-8,11,16,19H,5H2,1-2H3,(H,28,31);2*1-2H3;1H4.

What are the key properties of N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane?

N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane has a molecular weight of 524.56 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane is sourced from PubChem (CID 164600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).