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

C42H35FN10O2 — CID 123153790

IUPACN-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1c(Cc2cc(Oc3ccc(-c4nc(Nc5ccc(F)c(C)c5C)n[nH]4)cc3)ccn2)cccc1Nc1n[nH]c(-c2ccc(Oc3ccncc3)cc2)n1
InChIInChI=1S/C42H35FN10O2/c1-25-26(2)38(16-15-36(25)43)47-42-49-40(51-53-42)29-9-13-33(14-10-29)55-35-19-22-45-31(24-35)23-30-5-4-6-37(27(30)3)46-41-48-39(50-52-41)28-7-11-32(12-8-28)54-34-17-20-44-21-18-34/h4-22,24H,23H2,1-3H3,(H2,46,48,50,52)(H2,47,49,51,53)
InChIKeyIIVXCGQYUJQADB-UHFFFAOYSA-N
MW730.81 g/mol
LogP9.77
Rot. Bonds12

About N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 123153790) has the molecular formula C42H35FN10O2 and a molecular weight of 730.81 g/mol. Its IUPAC name is N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID123153790
Molecular FormulaC42H35FN10O2
Molecular Weight730.81 g/mol
Exact Mass730.29
IUPAC NameN-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1c(Cc2cc(Oc3ccc(-c4nc(Nc5ccc(F)c(C)c5C)n[nH]4)cc3)ccn2)cccc1Nc1n[nH]c(-c2ccc(Oc3ccncc3)cc2)n1
InChIInChI=1S/C42H35FN10O2/c1-25-26(2)38(16-15-36(25)43)47-42-49-40(51-53-42)29-9-13-33(14-10-29)55-35-19-22-45-31(24-35)23-30-5-4-6-37(27(30)3)46-41-48-39(50-52-41)28-7-11-32(12-8-28)54-34-17-20-44-21-18-34/h4-22,24H,23H2,1-3H3,(H2,46,48,50,52)(H2,47,49,51,53)
InChIKeyIIVXCGQYUJQADB-UHFFFAOYSA-N
XLogP9.77
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine (CID 123153790) is N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine is Cc1c(Cc2cc(Oc3ccc(-c4nc(Nc5ccc(F)c(C)c5C)n[nH]4)cc3)ccn2)cccc1Nc1n[nH]c(-c2ccc(Oc3ccncc3)cc2)n1.
What is the InChIKey of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]methyl]-4-pyridinyl]oxy]phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is IIVXCGQYUJQADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35FN10O2/c1-25-26(2)38(16-15-36(25)43)47-42-49-40(51-53-42)29-9-13-33(14-10-29)55-35-19-22-45-31(24-35)23-30-5-4-6-37(27(30)3)46-41-48-39(50-52-41)28-7-11-32(12-8-28)54-34-17-20-44-21-18-34/h4-22,24H,23H2,1-3H3,(H2,46,48,50,52)(H2,47,49,51,53).
What are the key properties of N-(4-fluoro-2,3-dimethylphenyl)-5-[4-[[2-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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 730.81 g/mol, XLogP of 9.77, 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-[[2-methyl-3-[[5-(4-pyridin-4-yloxyphenyl)-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 123153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).