5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine

C43H35F3N12O3 — CID 90694900

About 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine

5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine (PubChem CID 90694900) has the molecular formula C43H35F3N12O3 and a molecular weight of 824.83 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine
• PubChem CID: 90694900
• Molecular Formula: C43H35F3N12O3
• Molecular Weight: 824.83 g/mol
• Exact Mass: 824.29
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine
• SMILES: COc1ccc(-c2cc(CN(C)c3nncc(-c4cccc(-c5ccc(-c6cc(CNc7nncc(-c8cccc9c8OCCO9)n7)[nH]n6)cc5)c4C(F)(F)F)n3)[nH]n2)cc1
• InChI: InChI=1S/C43H35F3N12O3/c1-58(24-29-20-35(55-53-29)27-13-15-30(59-2)16-14-27)42-51-36(22-49-57-42)32-6-3-5-31(39(32)43(44,45)46)25-9-11-26(12-10-25)34-19-28(52-54-34)21-47-41-50-37(23-48-56-41)33-7-4-8-38-40(33)61-18-17-60-38/h3-16,19-20,22-23H,17-18,21,24H2,1-2H3,(H,52,54)(H,53,55)(H,47,50,56)
• InChIKey: PXLQEBJTLAKINA-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 177.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.83
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine (CID 90694900) is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine is COc1ccc(-c2cc(CN(C)c3nncc(-c4cccc(-c5ccc(-c6cc(CNc7nncc(-c8cccc9c8OCCO9)n7)[nH]n6)cc5)c4C(F)(F)F)n3)[nH]n2)cc1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine?

The InChIKey is PXLQEBJTLAKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3N12O3/c1-58(24-29-20-35(55-53-29)27-13-15-30(59-2)16-14-27)42-51-36(22-49-57-42)32-6-3-5-31(39(32)43(44,45)46)25-9-11-26(12-10-25)34-19-28(52-54-34)21-47-41-50-37(23-48-56-41)33-7-4-8-38-40(33)61-18-17-60-38/h3-16,19-20,22-23H,17-18,21,24H2,1-2H3,(H,52,54)(H,53,55)(H,47,50,56).

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine?

5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine has a molecular weight of 824.83 g/mol, XLogP of 7.88, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[[3-[4-[3-[3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl-methylamino]-1,2,4-triazin-5-yl]-2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazol-5-yl]methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 90694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).