N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C48H54F4N12O6 — CID 146512546

IUPACN-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCn3cc(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
InChIInChI=1S/C48H54F4N12O6/c1-27-39(29(3)61(5)41(27)45(67)55-31-15-17-35(49)37(51)21-31)43(65)47(69)53-23-33-25-63(59-57-33)19-13-11-9-7-8-10-12-14-20-64-26-34(58-60-64)24-54-48(70)44(66)40-28(2)42(62(6)30(40)4)46(68)56-32-16-18-36(50)38(52)22-32/h15-18,21-22,25-26H,7-14,19-20,23-24H2,1-6H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68)
InChIKeyLJFJUEUTMSCAPL-UHFFFAOYSA-N
MW971.03 g/mol
LogP6.66
Rot. Bonds23

About N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512546) has the molecular formula C48H54F4N12O6 and a molecular weight of 971.03 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512546
Molecular FormulaC48H54F4N12O6
Molecular Weight971.03 g/mol
Exact Mass970.42
IUPAC NameN-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCn3cc(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
InChIInChI=1S/C48H54F4N12O6/c1-27-39(29(3)61(5)41(27)45(67)55-31-15-17-35(49)37(51)21-31)43(65)47(69)53-23-33-25-63(59-57-33)19-13-11-9-7-8-10-12-14-20-64-26-34(58-60-64)24-54-48(70)44(66)40-28(2)42(62(6)30(40)4)46(68)56-32-16-18-36(50)38(52)22-32/h15-18,21-22,25-26H,7-14,19-20,23-24H2,1-6H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68)
InChIKeyLJFJUEUTMSCAPL-UHFFFAOYSA-N
XLogP6.66
TPSA221.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.03
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512546) is N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]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-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCn3cc(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-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is LJFJUEUTMSCAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F4N12O6/c1-27-39(29(3)61(5)41(27)45(67)55-31-15-17-35(49)37(51)21-31)43(65)47(69)53-23-33-25-63(59-57-33)19-13-11-9-7-8-10-12-14-20-64-26-34(58-60-64)24-54-48(70)44(66)40-28(2)42(62(6)30(40)4)46(68)56-32-16-18-36(50)38(52)22-32/h15-18,21-22,25-26H,7-14,19-20,23-24H2,1-6H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 971.03 g/mol, XLogP of 6.66, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-[[1-[10-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]decyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).