N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C42H48F4N6O6 — CID 146512574

IUPACN-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCCC(C)(C)CC(C)(C)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C42H48F4N6O6/c1-21-31(23(3)51(9)33(21)37(55)49-25-11-13-27(43)29(45)17-25)35(53)39(57)47-16-15-41(5,6)19-42(7,8)20-48-40(58)36(54)32-22(2)34(52(10)24(32)4)38(56)50-26-12-14-28(44)30(46)18-26/h11-14,17-18H,15-16,19-20H2,1-10H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)
InChIKeyMFZHQCLSYOZYCZ-UHFFFAOYSA-N
MW808.87 g/mol
LogP6.79
Rot. Bonds15

About N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512574) has the molecular formula C42H48F4N6O6 and a molecular weight of 808.87 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512574
Molecular FormulaC42H48F4N6O6
Molecular Weight808.87 g/mol
Exact Mass808.36
IUPAC NameN-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCCC(C)(C)CC(C)(C)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C42H48F4N6O6/c1-21-31(23(3)51(9)33(21)37(55)49-25-11-13-27(43)29(45)17-25)35(53)39(57)47-16-15-41(5,6)19-42(7,8)20-48-40(58)36(54)32-22(2)34(52(10)24(32)4)38(56)50-26-12-14-28(44)30(46)18-26/h11-14,17-18H,15-16,19-20H2,1-10H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)
InChIKeyMFZHQCLSYOZYCZ-UHFFFAOYSA-N
XLogP6.79
TPSA160.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.87
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-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-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512574) is N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCCC(C)(C)CC(C)(C)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is MFZHQCLSYOZYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F4N6O6/c1-21-31(23(3)51(9)33(21)37(55)49-25-11-13-27(43)29(45)17-25)35(53)39(57)47-16-15-41(5,6)19-42(7,8)20-48-40(58)36(54)32-22(2)34(52(10)24(32)4)38(56)50-26-12-14-28(44)30(46)18-26/h11-14,17-18H,15-16,19-20H2,1-10H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 808.87 g/mol, XLogP of 6.79, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-[[6-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-3,3,5,5-tetramethylhexyl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).