1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

C48H44BrN13O3 — CID 145014985

About 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 145014985) has the molecular formula C48H44BrN13O3 and a molecular weight of 930.87 g/mol. Its IUPAC name is 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
• PubChem CID: 145014985
• Molecular Formula: C48H44BrN13O3
• Molecular Weight: 930.87 g/mol
• Exact Mass: 929.29
• IUPAC Name: 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C2(C)CN(c3nc(Cn4cc(-c5cc6c(N7CC(C(=O)NCc8ccc(Br)cc8)C7)ncnn6c5)cn4)nn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1
• InChI: InChI=1S/C48H44BrN13O3/c1-29-3-5-30(6-4-29)17-52-47(65)48(2)26-59(27-48)44-41-14-34(32-9-12-39-33(13-32)18-51-46(39)64)24-62(41)57-42(56-44)25-60-22-36(19-54-60)35-15-40-43(53-28-55-61(40)23-35)58-20-37(21-58)45(63)50-16-31-7-10-38(49)11-8-31/h3-15,19,22-24,28,37H,16-18,20-21,25-27H2,1-2H3,(H,50,63)(H,51,64)(H,52,65)
• InChIKey: MNIKSLFKNVPGQS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 171.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.87
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?

The IUPAC name of 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 145014985) is 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?

The canonical SMILES for 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2(C)CN(c3nc(Cn4cc(-c5cc6c(N7CC(C(=O)NCc8ccc(Br)cc8)C7)ncnn6c5)cn4)nn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1.

What is the InChIKey of 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?

The InChIKey is MNIKSLFKNVPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44BrN13O3/c1-29-3-5-30(6-4-29)17-52-47(65)48(2)26-59(27-48)44-41-14-34(32-9-12-39-33(13-32)18-51-46(39)64)24-62(41)57-42(56-44)25-60-22-36(19-54-60)35-15-40-43(53-28-55-61(40)23-35)58-20-37(21-58)45(63)50-16-31-7-10-38(49)11-8-31/h3-15,19,22-24,28,37H,16-18,20-21,25-27H2,1-2H3,(H,50,63)(H,51,64)(H,52,65).

What are the key properties of 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?

1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 930.87 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[4-[3-[(4-bromophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methyl-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 145014985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).