1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone

C25H26F2N6O3S — CID 138805965

IUPAC1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
SMILESCCc1nc(C)ccc1OCC(=O)N1CCc2nc3sc(C)nn3c2C1c1cnc(OC(F)F)cc1C
InChIInChI=1S/C25H26F2N6O3S/c1-5-17-19(7-6-14(3)29-17)35-12-21(34)32-9-8-18-23(33-25(30-18)37-15(4)31-33)22(32)16-11-28-20(10-13(16)2)36-24(26)27/h6-7,10-11,22,24H,5,8-9,12H2,1-4H3
InChIKeyFAGKVAIKWFWQAI-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.22
Rot. Bonds7

About 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone

1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone (PubChem CID 138805965) has the molecular formula C25H26F2N6O3S and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
PubChem CID138805965
Molecular FormulaC25H26F2N6O3S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC Name1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone
SMILESCCc1nc(C)ccc1OCC(=O)N1CCc2nc3sc(C)nn3c2C1c1cnc(OC(F)F)cc1C
InChIInChI=1S/C25H26F2N6O3S/c1-5-17-19(7-6-14(3)29-17)35-12-21(34)32-9-8-18-23(33-25(30-18)37-15(4)31-33)22(32)16-11-28-20(10-13(16)2)36-24(26)27/h6-7,10-11,22,24H,5,8-9,12H2,1-4H3
InChIKeyFAGKVAIKWFWQAI-UHFFFAOYSA-N
XLogP4.22
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone (CID 138805965) is 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone is CCc1nc(C)ccc1OCC(=O)N1CCc2nc3sc(C)nn3c2C1c1cnc(OC(F)F)cc1C.
What is the InChIKey of 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?
The InChIKey is FAGKVAIKWFWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3S/c1-5-17-19(7-6-14(3)29-17)35-12-21(34)32-9-8-18-23(33-25(30-18)37-15(4)31-33)22(32)16-11-28-20(10-13(16)2)36-24(26)27/h6-7,10-11,22,24H,5,8-9,12H2,1-4H3.
What are the key properties of 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone?
1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone has a molecular weight of 528.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[6-(difluoromethoxy)-4-methyl-3-pyridinyl]-4-methyl-5-thia-2,3,7,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-11-yl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 138805965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).