[2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate

C38H33FN14O4 — CID 156708744

About [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate

[2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate (PubChem CID 156708744) has the molecular formula C38H33FN14O4 and a molecular weight of 768.77 g/mol. Its IUPAC name is [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
• PubChem CID: 156708744
• Molecular Formula: C38H33FN14O4
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.28
• IUPAC Name: [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
• SMILES: COc1ccc(-c2cn[nH]n2)c(CNC(=O)c2cn(Cc3cn4cc(C5CC5OC(=O)c5cn(Cc6cn7cc(C8CC8)ccc7n6)nn5)ccc4n3)nn2)c1F
• InChI: InChI=1S/C38H33FN14O4/c1-56-32-7-6-26(29-12-41-47-44-29)28(36(32)39)11-40-37(54)30-19-52(48-45-30)17-25-16-51-14-23(5-9-35(51)43-25)27-10-33(27)57-38(55)31-20-53(49-46-31)18-24-15-50-13-22(21-2-3-21)4-8-34(50)42-24/h4-9,12-16,19-21,27,33H,2-3,10-11,17-18H2,1H3,(H,40,54)(H,41,44,47)
• InChIKey: UJXHWDFOZBIROD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 202.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?

The IUPAC name of [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate (CID 156708744) is [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate.

What is the SMILES notation for [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?

The canonical SMILES for [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate is COc1ccc(-c2cn[nH]n2)c(CNC(=O)c2cn(Cc3cn4cc(C5CC5OC(=O)c5cn(Cc6cn7cc(C8CC8)ccc7n6)nn5)ccc4n3)nn2)c1F.

What is the InChIKey of [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?

The InChIKey is UJXHWDFOZBIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN14O4/c1-56-32-7-6-26(29-12-41-47-44-29)28(36(32)39)11-40-37(54)30-19-52(48-45-30)17-25-16-51-14-23(5-9-35(51)43-25)27-10-33(27)57-38(55)31-20-53(49-46-31)18-24-15-50-13-22(21-2-3-21)4-8-34(50)42-24/h4-9,12-16,19-21,27,33H,2-3,10-11,17-18H2,1H3,(H,40,54)(H,41,44,47).

What are the key properties of [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?

[2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 768.77 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[4-[[2-fluoro-3-methoxy-6-(2H-triazol-4-yl)phenyl]methylcarbamoyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]cyclopropyl] 1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 156708744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).