1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C23H23F3N6O2S — CID 153061980

IUPAC1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOC(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C(C)C
InChIInChI=1S/C23H23F3N6O2S/c1-12(2)20(34-4)18-15(11-28-22-19(18)31-13(3)35-22)9-16(33)7-14-8-17(23(24,25)26)21(27-10-14)32-29-5-6-30-32/h5-6,8,10-12,20H,7,9H2,1-4H3
InChIKeyVJPXGQUKSJFGAD-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.69
Rot. Bonds8

About 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 153061980) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID153061980
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOC(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C(C)C
InChIInChI=1S/C23H23F3N6O2S/c1-12(2)20(34-4)18-15(11-28-22-19(18)31-13(3)35-22)9-16(33)7-14-8-17(23(24,25)26)21(27-10-14)32-29-5-6-30-32/h5-6,8,10-12,20H,7,9H2,1-4H3
InChIKeyVJPXGQUKSJFGAD-UHFFFAOYSA-N
XLogP4.69
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 153061980) is 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COC(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C(C)C.
What is the InChIKey of 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is VJPXGQUKSJFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-12(2)20(34-4)18-15(11-28-22-19(18)31-13(3)35-22)9-16(33)7-14-8-17(23(24,25)26)21(27-10-14)32-29-5-6-30-32/h5-6,8,10-12,20H,7,9H2,1-4H3.
What are the key properties of 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 504.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 153061980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).