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

C23H21F3N6O2S — CID 149209668

About 1-[7-[cyclopropyl(methoxy)methyl]-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-[cyclopropyl(methoxy)methyl]-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 149209668) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[7-[cyclopropyl(methoxy)methyl]-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 Name: 1-[7-[cyclopropyl(methoxy)methyl]-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: 149209668
• Molecular Formula: C23H21F3N6O2S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[7-[cyclopropyl(methoxy)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• SMILES: COC(c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
• InChI: InChI=1S/C23H21F3N6O2S/c1-12-31-19-18(20(34-2)14-3-4-14)15(11-28-22(19)35-12)9-16(33)7-13-8-17(23(24,25)26)21(27-10-13)32-29-5-6-30-32/h5-6,8,10-11,14,20H,3-4,7,9H2,1-2H3
• InChIKey: XGIGPDVVZSZZJZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 95.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[7-[cyclopropyl(methoxy)methyl]-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-[cyclopropyl(methoxy)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 149209668) is 1-[7-[cyclopropyl(methoxy)methyl]-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-[cyclopropyl(methoxy)methyl]-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-[cyclopropyl(methoxy)methyl]-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)C1CC1.

What is the InChIKey of 1-[7-[cyclopropyl(methoxy)methyl]-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 XGIGPDVVZSZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-12-31-19-18(20(34-2)14-3-4-14)15(11-28-22(19)35-12)9-16(33)7-13-8-17(23(24,25)26)21(27-10-13)32-29-5-6-30-32/h5-6,8,10-11,14,20H,3-4,7,9H2,1-2H3.

What are the key properties of 1-[7-[cyclopropyl(methoxy)methyl]-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-[cyclopropyl(methoxy)methyl]-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 502.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[cyclopropyl(methoxy)methyl]-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 149209668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).