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

C52H62F4N12O6 — CID 149088293

IUPACN-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCCCCCn3cc(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/C52H62F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)59-35-19-21-39(53)41(55)25-35)47(69)51(73)57-27-37-29-67(63-61-37)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(62-64-68)28-58-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)60-36-20-22-40(54)42(56)26-36/h19-22,25-26,29-30H,7-18,23-24,27-28H2,1-6H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)
InChIKeyQRRNIDGCPZPFPP-UHFFFAOYSA-N
MW1027.14 g/mol
LogP8.22
Rot. Bonds27

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

N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 149088293) has the molecular formula C52H62F4N12O6 and a molecular weight of 1027.14 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID149088293
Molecular FormulaC52H62F4N12O6
Molecular Weight1027.14 g/mol
Exact Mass1026.49
IUPAC NameN-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCCCCCn3cc(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/C52H62F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)59-35-19-21-39(53)41(55)25-35)47(69)51(73)57-27-37-29-67(63-61-37)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(62-64-68)28-58-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)60-36-20-22-40(54)42(56)26-36/h19-22,25-26,29-30H,7-18,23-24,27-28H2,1-6H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72)
InChIKeyQRRNIDGCPZPFPP-UHFFFAOYSA-N
XLogP8.22
TPSA221.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.14
LogP ≤ 58.22
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-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]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-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 149088293) is N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]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-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2cn(CCCCCCCCCCCCCCn3cc(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-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is QRRNIDGCPZPFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62F4N12O6/c1-31-43(33(3)65(5)45(31)49(71)59-35-19-21-39(53)41(55)25-35)47(69)51(73)57-27-37-29-67(63-61-37)23-17-15-13-11-9-7-8-10-12-14-16-18-24-68-30-38(62-64-68)28-58-52(74)48(70)44-32(2)46(66(6)34(44)4)50(72)60-36-20-22-40(54)42(56)26-36/h19-22,25-26,29-30H,7-18,23-24,27-28H2,1-6H3,(H,57,73)(H,58,74)(H,59,71)(H,60,72).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-[[1-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1027.14 g/mol, XLogP of 8.22, 27 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-[14-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 149088293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).