N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C53H66F4N12O6 — CID 146512871

IUPACN-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCC2=CN(CCCCCCCCCCCCCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)N(C)N2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C53H66F4N12O6/c1-32-44(34(3)65(5)46(32)50(72)60-36-20-22-40(54)42(56)26-36)48(70)52(74)58-28-38-30-68(64-62-38)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(63-67(69)7)29-59-53(75)49(71)45-33(2)47(66(6)35(45)4)51(73)61-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,63H,8-19,24-25,28-29H2,1-7H3,(H,58,74)(H,59,75)(H,60,72)(H,61,73)
InChIKeyNKBAPNHNDFALRO-UHFFFAOYSA-N
MW1043.18 g/mol
LogP7.94
Rot. Bonds27

About N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512871) has the molecular formula C53H66F4N12O6 and a molecular weight of 1043.18 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512871
Molecular FormulaC53H66F4N12O6
Molecular Weight1043.18 g/mol
Exact Mass1042.52
IUPAC NameN-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCC2=CN(CCCCCCCCCCCCCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)N(C)N2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C53H66F4N12O6/c1-32-44(34(3)65(5)46(32)50(72)60-36-20-22-40(54)42(56)26-36)48(70)52(74)58-28-38-30-68(64-62-38)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(63-67(69)7)29-59-53(75)49(71)45-33(2)47(66(6)35(45)4)51(73)61-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,63H,8-19,24-25,28-29H2,1-7H3,(H,58,74)(H,59,75)(H,60,72)(H,61,73)
InChIKeyNKBAPNHNDFALRO-UHFFFAOYSA-N
XLogP7.94
TPSA209.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.18
LogP ≤ 57.94
H-Bond Donors ≤ 55
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-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-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-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512871) is N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCC2=CN(CCCCCCCCCCCCCCn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)N(C)N2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is NKBAPNHNDFALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66F4N12O6/c1-32-44(34(3)65(5)46(32)50(72)60-36-20-22-40(54)42(56)26-36)48(70)52(74)58-28-38-30-68(64-62-38)24-18-16-14-12-10-8-9-11-13-15-17-19-25-69-31-39(63-67(69)7)29-59-53(75)49(71)45-33(2)47(66(6)35(45)4)51(73)61-37-21-23-41(55)43(57)27-37/h20-23,26-27,30-31,63H,8-19,24-25,28-29H2,1-7H3,(H,58,74)(H,59,75)(H,60,72)(H,61,73).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1043.18 g/mol, XLogP of 7.94, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-[[3-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]-2-methyl-1H-triazol-5-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).