tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone

C103H91F2N43O3 — CID 157207456

About tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone

tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 157207456) has the molecular formula C103H91F2N43O3 and a molecular weight of 2017.15 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
• PubChem CID: 157207456
• Molecular Formula: C103H91F2N43O3
• Molecular Weight: 2017.15 g/mol
• Exact Mass: 2015.83
• IUPAC Name: tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(n2cc(-c3cnc4ccc(Cc5nnc6ncc(C)nn56)cc4c3)cn2)C1.Cc1cnc2nnc(Cc3cc4cc(-c5cnn(C)c5)cnc4[nH]3)n2n1.Cc1cnc2nnc(Cc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1.Cc1cnc2nnc(Cc3ccc4ncc(-c5cnn(C6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1.Cn1cc(-c2cnc3cc(F)c(Cc4nnc5nccnn45)c(F)c3c2)cn1
• InChI: InChI=1S/C26H27N9O2.C23H21N9O.C19H16N8.C18H12F2N8.C17H15N9/c1-16-10-28-24-31-30-23(35(24)32-16)8-17-5-6-22-18(7-17)9-19(11-27-22)20-12-29-34(13-20)21-14-33(15-21)25(36)37-26(2,3)4;1-14-8-25-23-28-27-22(32(23)29-14)6-16-3-4-21-17(5-16)7-18(9-24-21)19-10-26-31(11-19)20-12-30(13-20)15(2)33;1-12-8-21-19-24-23-18(27(19)25-12)6-13-3-4-17-14(5-13)7-15(9-20-17)16-10-22-26(2)11-16;1-27-9-11(8-24-27)10-4-13-15(22-7-10)6-14(19)12(17(13)20)5-16-25-26-18-21-2-3-23-28(16)18;1-10-6-19-17-23-22-15(26(17)24-10)5-14-4-11-3-12(7-18-16(11)21-14)13-8-20-25(2)9-13/h5-7,9-13,21H,8,14-15H2,1-4H3;3-5,7-11,20H,6,12-13H2,1-2H3;3-5,7-11H,6H2,1-2H3;2-4,6-9H,5H2,1H3;3-4,6-9H,5H2,1-2H3,(H,18,21)
• InChIKey: ARNASMCCIWUAQG-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 499.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 17
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.15
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?

The IUPAC name of tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone (CID 157207456) is tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?

The canonical SMILES for tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(n2cc(-c3cnc4ccc(Cc5nnc6ncc(C)nn56)cc4c3)cn2)C1.Cc1cnc2nnc(Cc3cc4cc(-c5cnn(C)c5)cnc4[nH]3)n2n1.Cc1cnc2nnc(Cc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2n1.Cc1cnc2nnc(Cc3ccc4ncc(-c5cnn(C6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1.Cn1cc(-c2cnc3cc(F)c(Cc4nnc5nccnn45)c(F)c3c2)cn1.

What is the InChIKey of tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?

The InChIKey is ARNASMCCIWUAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2.C23H21N9O.C19H16N8.C18H12F2N8.C17H15N9/c1-16-10-28-24-31-30-23(35(24)32-16)8-17-5-6-22-18(7-17)9-19(11-27-22)20-12-29-34(13-20)21-14-33(15-21)25(36)37-26(2,3)4;1-14-8-25-23-28-27-22(32(23)29-14)6-16-3-4-21-17(5-16)7-18(9-24-21)19-10-26-31(11-19)20-12-30(13-20)15(2)33;1-12-8-21-19-24-23-18(27(19)25-12)6-13-3-4-17-14(5-13)7-15(9-20-17)16-10-22-26(2)11-16;1-27-9-11(8-24-27)10-4-13-15(22-7-10)6-14(19)12(17(13)20)5-16-25-26-18-21-2-3-23-28(16)18;1-10-6-19-17-23-22-15(26(17)24-10)5-14-4-11-3-12(7-18-16(11)21-14)13-8-20-25(2)9-13/h5-7,9-13,21H,8,14-15H2,1-4H3;3-5,7-11,20H,6,12-13H2,1-2H3;3-5,7-11H,6H2,1-2H3;2-4,6-9H,5H2,1H3;3-4,6-9H,5H2,1-2H3,(H,18,21).

What are the key properties of tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?

tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 2017.15 g/mol, XLogP of 12.25, 17 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate;5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)quinoline;6-methyl-3-[[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine;3-(1-methylpyrazol-4-yl)-6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline;1-[3-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 157207456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).