3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine

C39H39F11N8O4 — CID 153370890

About 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 153370890) has the molecular formula C39H39F11N8O4 and a molecular weight of 892.77 g/mol. Its IUPAC name is 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 153370890
• Molecular Formula: C39H39F11N8O4
• Molecular Weight: 892.77 g/mol
• Exact Mass: 892.29
• IUPAC Name: 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: CC.CC(C)COC(C)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.Fc1cc(-c2ccc3nnc(C(F)(F)OCC4CC4)n3c2)cnc1OCC(F)(F)F
• InChI: InChI=1S/C19H19F5N4O2.C18H14F6N4O2.C2H6/c1-11(2)9-30-18(3,21)17-27-26-15-5-4-12(8-28(15)17)13-6-14(20)16(25-7-13)29-10-19(22,23)24;19-13-5-12(6-25-15(13)29-9-17(20,21)22)11-3-4-14-26-27-16(28(14)7-11)18(23,24)30-8-10-1-2-10;1-2/h4-8,11H,9-10H2,1-3H3;3-7,10H,1-2,8-9H2;1-2H3
• InChIKey: NZXJWDCMXOZCNS-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 123.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.77
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 153370890) is 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine is CC.CC(C)COC(C)(F)c1nnc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)cn12.Fc1cc(-c2ccc3nnc(C(F)(F)OCC4CC4)n3c2)cnc1OCC(F)(F)F.

What is the InChIKey of 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is NZXJWDCMXOZCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O2.C18H14F6N4O2.C2H6/c1-11(2)9-30-18(3,21)17-27-26-15-5-4-12(8-28(15)17)13-6-14(20)16(25-7-13)29-10-19(22,23)24;19-13-5-12(6-25-15(13)29-9-17(20,21)22)11-3-4-14-26-27-16(28(14)7-11)18(23,24)30-8-10-1-2-10;1-2/h4-8,11H,9-10H2,1-3H3;3-7,10H,1-2,8-9H2;1-2H3.

What are the key properties of 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine?

3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 892.77 g/mol, XLogP of 10.06, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;ethane;3-[1-fluoro-1-(2-methylpropoxy)ethyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 153370890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).