3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol

C38H43ClF12N10O4 — CID 159209365

About 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol (PubChem CID 159209365) has the molecular formula C38H43ClF12N10O4 and a molecular weight of 967.26 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol
• PubChem CID: 159209365
• Molecular Formula: C38H43ClF12N10O4
• Molecular Weight: 967.26 g/mol
• Exact Mass: 966.30
• IUPAC Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol
• SMILES: C.C.CC(C)CO.CC(C)COC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.C[C@H](Oc1ncc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cc1F)C(F)(F)F
• InChI: InChI=1S/C18H17F6N5O2.C14H8ClF6N5O.C4H10O.2CH4/c1-9(2)8-30-18(23,24)16-28-27-14-6-25-13(7-29(14)16)11-4-12(19)15(26-5-11)31-10(3)17(20,21)22;1-6(14(19,20)21)27-11-8(16)2-7(3-23-11)9-5-26-10(4-22-9)24-25-12(26)13(15,17)18;1-4(2)3-5;;/h4-7,9-10H,8H2,1-3H3;2-6H,1H3;4-5H,3H2,1-2H3;2*1H4/t10-;6-;;;/m00.../s1
• InChIKey: KQHIGKOCEVHFKY-MVCKOSBSSA-N
• XLogP: 10.23
• TPSA: 159.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.26
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol?

The IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol (CID 159209365) is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol.

What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol?

The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol is C.C.CC(C)CO.CC(C)COC(F)(F)c1nnc2cnc(-c3cnc(O[C@@H](C)C(F)(F)F)c(F)c3)cn12.C[C@H](Oc1ncc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cc1F)C(F)(F)F.

What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol?

The InChIKey is KQHIGKOCEVHFKY-MVCKOSBSSA-N. The full InChI is InChI=1S/C18H17F6N5O2.C14H8ClF6N5O.C4H10O.2CH4/c1-9(2)8-30-18(23,24)16-28-27-14-6-25-13(7-29(14)16)11-4-12(19)15(26-5-11)31-10(3)17(20,21)22;1-6(14(19,20)21)27-11-8(16)2-7(3-23-11)9-5-26-10(4-22-9)24-25-12(26)13(15,17)18;1-4(2)3-5;;/h4-7,9-10H,8H2,1-3H3;2-6H,1H3;4-5H,3H2,1-2H3;2*1H4/t10-;6-;;;/m00.../s1.

What are the key properties of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol?

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol has a molecular weight of 967.26 g/mol, XLogP of 10.23, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;2-methylpropan-1-ol is sourced from PubChem (CID 159209365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).