3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine

C36H34F11N9O4 — CID 153370855

About 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 153370855) has the molecular formula C36H34F11N9O4 and a molecular weight of 865.70 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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 153370855
• Molecular Formula: C36H34F11N9O4
• Molecular Weight: 865.70 g/mol
• Exact Mass: 865.26
• IUPAC Name: 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: CC.COC(C)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)cn12.Fc1cc(-c2cn3c(C(F)(F)OCC4CC4)nnc3cn2)cnc1OCC(F)(F)F
• InChI: InChI=1S/C17H13F6N5O2.C17H15F5N4O2.C2H6/c18-11-3-10(4-25-14(11)29-8-16(19,20)21)12-6-28-13(5-24-12)26-27-15(28)17(22,23)30-7-9-1-2-9;1-9(17(20,21)22)28-14-12(18)6-11(7-23-14)10-4-5-13-24-25-15(26(13)8-10)16(2,19)27-3;1-2/h3-6,9H,1-2,7-8H2;4-9H,1-3H3;1-2H3/t;9-,16?;/m.1./s1
• InChIKey: SXTWKGOJUBBLRE-YOPKPEPUSA-N
• XLogP: 8.82
• TPSA: 135.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.70
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 153370855) is 3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine is CC.COC(C)(F)c1nnc2ccc(-c3cnc(O[C@H](C)C(F)(F)F)c(F)c3)cn12.Fc1cc(-c2cn3c(C(F)(F)OCC4CC4)nnc3cn2)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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is SXTWKGOJUBBLRE-YOPKPEPUSA-N. The full InChI is InChI=1S/C17H13F6N5O2.C17H15F5N4O2.C2H6/c18-11-3-10(4-25-14(11)29-8-16(19,20)21)12-6-28-13(5-24-12)26-27-15(28)17(22,23)30-7-9-1-2-9;1-9(17(20,21)22)28-14-12(18)6-11(7-23-14)10-4-5-13-24-25-15(26(13)8-10)16(2,19)27-3;1-2/h3-6,9H,1-2,7-8H2;4-9H,1-3H3;1-2H3/t;9-,16?;/m.1./s1.

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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 865.70 g/mol, XLogP of 8.82, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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]pyrazine;ethane;3-(1-fluoro-1-methoxyethyl)-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 153370855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).