4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

C47H39F3N14O2 — CID 134382020

About 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134382020) has the molecular formula C47H39F3N14O2 and a molecular weight of 888.92 g/mol. Its IUPAC name is 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
• PubChem CID: 134382020
• Molecular Formula: C47H39F3N14O2
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.33
• IUPAC Name: 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
• SMILES: Cc1nc2c(-c3n[nH]c(Cc4c(F)cc(F)c5c(-n6c(C)nc7c(-c8ncn[nH]8)cc(N8CCOCC8)cc76)ccnc45)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)cccc12
• InChI: InChI=1S/C47H39F3N14O2/c1-25-55-44-32(19-28(62-12-16-66-17-13-62)20-38(44)63(25)36-6-8-51-42-29(36)4-3-5-33(42)48)47-57-40(58-60-47)22-30-34(49)23-35(50)41-37(7-9-52-45(30)41)64-26(2)56-43-31(46-53-24-54-59-46)18-27(21-39(43)64)61-10-14-65-15-11-61/h3-9,18-21,23-24H,10-17,22H2,1-2H3,(H,53,54,59)(H,57,58,60)
• InChIKey: CMUWMTPUCJCYQP-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 169.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?

The IUPAC name of 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134382020) is 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

What is the SMILES notation for 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?

The canonical SMILES for 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Cc1nc2c(-c3n[nH]c(Cc4c(F)cc(F)c5c(-n6c(C)nc7c(-c8ncn[nH]8)cc(N8CCOCC8)cc76)ccnc45)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)cccc12.

What is the InChIKey of 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?

The InChIKey is CMUWMTPUCJCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F3N14O2/c1-25-55-44-32(19-28(62-12-16-66-17-13-62)20-38(44)63(25)36-6-8-51-42-29(36)4-3-5-33(42)48)47-57-40(58-60-47)22-30-34(49)23-35(50)41-37(7-9-52-45(30)41)64-26(2)56-43-31(46-53-24-54-59-46)18-27(21-39(43)64)61-10-14-65-15-11-61/h3-9,18-21,23-24H,10-17,22H2,1-2H3,(H,53,54,59)(H,57,58,60).

What are the key properties of 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?

4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 888.92 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5,7-difluoro-8-[[3-[1-(8-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-5-yl]methyl]quinolin-4-yl]-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134382020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).