N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C46H50F4N12O6 — CID 146512556

IUPACN-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCn3cc(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/C46H50F4N12O6/c1-25-37(27(3)59(5)39(25)43(65)53-29-13-15-33(47)35(49)19-29)41(63)45(67)51-21-31-23-61(57-55-31)17-11-9-7-8-10-12-18-62-24-32(56-58-62)22-52-46(68)42(64)38-26(2)40(60(6)28(38)4)44(66)54-30-14-16-34(48)36(50)20-30/h13-16,19-20,23-24H,7-12,17-18,21-22H2,1-6H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66)
InChIKeyQUPDGLVOIIONGM-UHFFFAOYSA-N
MW942.98 g/mol
LogP5.88
Rot. Bonds21

About N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512556) has the molecular formula C46H50F4N12O6 and a molecular weight of 942.98 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512556
Molecular FormulaC46H50F4N12O6
Molecular Weight942.98 g/mol
Exact Mass942.39
IUPAC NameN-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCn3cc(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/C46H50F4N12O6/c1-25-37(27(3)59(5)39(25)43(65)53-29-13-15-33(47)35(49)19-29)41(63)45(67)51-21-31-23-61(57-55-31)17-11-9-7-8-10-12-18-62-24-32(56-58-62)22-52-46(68)42(64)38-26(2)40(60(6)28(38)4)44(66)54-30-14-16-34(48)36(50)20-30/h13-16,19-20,23-24H,7-12,17-18,21-22H2,1-6H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66)
InChIKeyQUPDGLVOIIONGM-UHFFFAOYSA-N
XLogP5.88
TPSA221.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.98
LogP ≤ 55.88
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-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]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-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512556) is N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]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-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2cn(CCCCCCCCn3cc(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-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is QUPDGLVOIIONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F4N12O6/c1-25-37(27(3)59(5)39(25)43(65)53-29-13-15-33(47)35(49)19-29)41(63)45(67)51-21-31-23-61(57-55-31)17-11-9-7-8-10-12-18-62-24-32(56-58-62)22-52-46(68)42(64)38-26(2)40(60(6)28(38)4)44(66)54-30-14-16-34(48)36(50)20-30/h13-16,19-20,23-24H,7-12,17-18,21-22H2,1-6H3,(H,51,67)(H,52,68)(H,53,65)(H,54,66).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-[[1-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 942.98 g/mol, XLogP of 5.88, 21 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-[8-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]octyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).