N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine

C44H39FN10O2 — CID 134485878

IUPACN-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(Cc5cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)cc(C)n5)c4C)n[nH]3)cc2)ccn1
InChIInChI=1S/C44H39FN10O2/c1-25-21-36(19-20-46-25)56-34-13-9-30(10-14-34)41-50-43(54-52-41)48-39-8-6-7-32(29(39)5)23-33-24-37(22-26(2)47-33)57-35-15-11-31(12-16-35)42-51-44(55-53-42)49-40-18-17-38(45)27(3)28(40)4/h6-22,24H,23H2,1-5H3,(H2,48,50,52,54)(H2,49,51,53,55)
InChIKeyICVZLIRBQPANRB-UHFFFAOYSA-N
MW758.86 g/mol
LogP10.39
Rot. Bonds12

About N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine

N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 134485878) has the molecular formula C44H39FN10O2 and a molecular weight of 758.86 g/mol. Its IUPAC name is N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID134485878
Molecular FormulaC44H39FN10O2
Molecular Weight758.86 g/mol
Exact Mass758.32
IUPAC NameN-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Oc2ccc(-c3nc(Nc4cccc(Cc5cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)cc(C)n5)c4C)n[nH]3)cc2)ccn1
InChIInChI=1S/C44H39FN10O2/c1-25-21-36(19-20-46-25)56-34-13-9-30(10-14-34)41-50-43(54-52-41)48-39-8-6-7-32(29(39)5)23-33-24-37(22-26(2)47-33)57-35-15-11-31(12-16-35)42-51-44(55-53-42)49-40-18-17-38(45)27(3)28(40)4/h6-22,24H,23H2,1-5H3,(H2,48,50,52,54)(H2,49,51,53,55)
InChIKeyICVZLIRBQPANRB-UHFFFAOYSA-N
XLogP10.39
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine (CID 134485878) is N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine is Cc1cc(Oc2ccc(-c3nc(Nc4cccc(Cc5cc(Oc6ccc(-c7nc(Nc8ccc(F)c(C)c8C)n[nH]7)cc6)cc(C)n5)c4C)n[nH]3)cc2)ccn1.
What is the InChIKey of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ICVZLIRBQPANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39FN10O2/c1-25-21-36(19-20-46-25)56-34-13-9-30(10-14-34)41-50-43(54-52-41)48-39-8-6-7-32(29(39)5)23-33-24-37(22-26(2)47-33)57-35-15-11-31(12-16-35)42-51-44(55-53-42)49-40-18-17-38(45)27(3)28(40)4/h6-22,24H,23H2,1-5H3,(H2,48,50,52,54)(H2,49,51,53,55).
What are the key properties of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine?
N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 758.86 g/mol, XLogP of 10.39, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-methyl-6-[[2-methyl-3-[[5-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134485878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).