N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C97H108F8N24O20 — CID 167358918

About N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 167358918) has the molecular formula C97H108F8N24O20 and a molecular weight of 2082.06 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
• PubChem CID: 167358918
• Molecular Formula: C97H108F8N24O20
• Molecular Weight: 2082.06 g/mol
• Exact Mass: 2080.80
• IUPAC Name: N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NCc2cn(CCOCCOCC(COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)(COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C97H108F8N24O20/c1-53-77(57(5)122(9)81(53)89(134)110-61-13-17-69(98)73(102)37-61)85(130)93(138)106-41-65-45-126(118-114-65)21-25-142-29-33-146-49-97(50-147-34-30-143-26-22-127-46-66(115-119-127)42-107-94(139)86(131)78-54(2)82(123(10)58(78)6)90(135)111-62-14-18-70(99)74(103)38-62,51-148-35-31-144-27-23-128-47-67(116-120-128)43-108-95(140)87(132)79-55(3)83(124(11)59(79)7)91(136)112-63-15-19-71(100)75(104)39-63)52-149-36-32-145-28-24-129-48-68(117-121-129)44-109-96(141)88(133)80-56(4)84(125(12)60(80)8)92(137)113-64-16-20-72(101)76(105)40-64/h13-20,37-40,45-48H,21-36,41-44,49-52H2,1-12H3,(H,106,138)(H,107,139)(H,108,140)(H,109,141)(H,110,134)(H,111,135)(H,112,136)(H,113,137)
• InChIKey: MVDIJJMVWWGAFK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 517.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.06
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 167358918) is N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2cn(CCOCCOCC(COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)(COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)COCCOCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The InChIKey is MVDIJJMVWWGAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H108F8N24O20/c1-53-77(57(5)122(9)81(53)89(134)110-61-13-17-69(98)73(102)37-61)85(130)93(138)106-41-65-45-126(118-114-65)21-25-142-29-33-146-49-97(50-147-34-30-143-26-22-127-46-66(115-119-127)42-107-94(139)86(131)78-54(2)82(123(10)58(78)6)90(135)111-62-14-18-70(99)74(103)38-62,51-148-35-31-144-27-23-128-47-67(116-120-128)43-108-95(140)87(132)79-55(3)83(124(11)59(79)7)91(136)112-63-15-19-71(100)75(104)39-63)52-149-36-32-145-28-24-129-48-68(117-121-129)44-109-96(141)88(133)80-56(4)84(125(12)60(80)8)92(137)113-64-16-20-72(101)76(105)40-64/h13-20,37-40,45-48H,21-36,41-44,49-52H2,1-12H3,(H,106,138)(H,107,139)(H,108,140)(H,109,141)(H,110,134)(H,111,135)(H,112,136)(H,113,137).

What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?

N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 2082.06 g/mol, XLogP of 7.21, 56 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 167358918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).