2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

C48H55N13OS2 — CID 164876052

About 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole

2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (PubChem CID 164876052) has the molecular formula C48H55N13OS2 and a molecular weight of 894.19 g/mol. Its IUPAC name is 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.

Molecular Properties

• Compound Name: 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
• PubChem CID: 164876052
• Molecular Formula: C48H55N13OS2
• Molecular Weight: 894.19 g/mol
• Exact Mass: 893.41
• IUPAC Name: 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole
• SMILES: COc1cc(-c2[nH]c3cc(-c4cn(C5CCNCC5)nn4)sc3c2C(C)C)cn2nc(C3CC(N4CCC(c5cc6[nH]c(-c7cc(C)c8ncnn8c7)c(C(C)C)c6s5)CC4)C3)nc12
• InChI: InChI=1S/C48H55N13OS2/c1-25(2)40-42(30-15-27(5)47-50-24-51-60(47)21-30)52-34-19-38(63-44(34)40)28-9-13-58(14-10-28)33-16-29(17-33)46-54-48-37(62-6)18-31(22-61(48)56-46)43-41(26(3)4)45-35(53-43)20-39(64-45)36-23-59(57-55-36)32-7-11-49-12-8-32/h15,18-26,28-29,32-33,49,52-53H,7-14,16-17H2,1-6H3
• InChIKey: IITURICBJKENKK-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 147.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.19
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The IUPAC name of 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole (CID 164876052) is 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole.

What is the SMILES notation for 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The canonical SMILES for 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is COc1cc(-c2[nH]c3cc(-c4cn(C5CCNCC5)nn4)sc3c2C(C)C)cn2nc(C3CC(N4CCC(c5cc6[nH]c(-c7cc(C)c8ncnn8c7)c(C(C)C)c6s5)CC4)C3)nc12.

What is the InChIKey of 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

The InChIKey is IITURICBJKENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N13OS2/c1-25(2)40-42(30-15-27(5)47-50-24-51-60(47)21-30)52-34-19-38(63-44(34)40)28-9-13-58(14-10-28)33-16-29(17-33)46-54-48-37(62-6)18-31(22-61(48)56-46)43-41(26(3)4)45-35(53-43)20-39(64-45)36-23-59(57-55-36)32-7-11-49-12-8-32/h15,18-26,28-29,32-33,49,52-53H,7-14,16-17H2,1-6H3.

What are the key properties of 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole?

2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole has a molecular weight of 894.19 g/mol, XLogP of 10.06, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[8-methoxy-6-[2-(1-piperidin-4-yltriazol-4-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclobutyl]piperidin-4-yl]-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrole is sourced from PubChem (CID 164876052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).