tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H33N7O2 — CID 58529500

About tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58529500) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58529500
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1nc(N)c2c(-c3ccc4cn(Cc5ccccc5)nc4c3)cc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2n1
• InChI: InChI=1S/C31H33N7O2/c1-20-33-29(32)28-25(23-10-11-24-19-37(35-26(24)16-23)18-21-8-6-5-7-9-21)17-27(38(28)34-20)22-12-14-36(15-13-22)30(39)40-31(2,3)4/h5-12,16-17,19H,13-15,18H2,1-4H3,(H2,32,33,34)
• InChIKey: YEDVHLUQWCQJSV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58529500) is tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nc(N)c2c(-c3ccc4cn(Cc5ccccc5)nc4c3)cc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2n1.

What is the InChIKey of tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is YEDVHLUQWCQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-20-33-29(32)28-25(23-10-11-24-19-37(35-26(24)16-23)18-21-8-6-5-7-9-21)17-27(38(28)34-20)22-12-14-36(15-13-22)30(39)40-31(2,3)4/h5-12,16-17,19H,13-15,18H2,1-4H3,(H2,32,33,34).

What are the key properties of tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-5-(2-benzylindazol-6-yl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58529500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).