(1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C30H32N8O2 — CID 71133954

About (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 71133954) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 71133954
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: Nc1ncnn2c(CCCCN3C[C@@H]4C[C@H]3CN4C(=O)O)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
• InChI: InChI=1S/C30H32N8O2/c31-29-28-26(21-9-10-22-16-36(34-27(22)12-21)15-20-6-2-1-3-7-20)14-23(38(28)33-19-32-29)8-4-5-11-35-17-25-13-24(35)18-37(25)30(39)40/h1-3,6-7,9-10,12,14,16,19,24-25H,4-5,8,11,13,15,17-18H2,(H,39,40)(H2,31,32,33)/t24-,25-/m0/s1
• InChIKey: OAICLFVRHXYRGI-DQEYMECFSA-N
• XLogP: 4.14
• TPSA: 117.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 71133954) is (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Nc1ncnn2c(CCCCN3C[C@@H]4C[C@H]3CN4C(=O)O)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.

What is the InChIKey of (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is OAICLFVRHXYRGI-DQEYMECFSA-N. The full InChI is InChI=1S/C30H32N8O2/c31-29-28-26(21-9-10-22-16-36(34-27(22)12-21)15-20-6-2-1-3-7-20)14-23(38(28)33-19-32-29)8-4-5-11-35-17-25-13-24(35)18-37(25)30(39)40/h1-3,6-7,9-10,12,14,16,19,24-25H,4-5,8,11,13,15,17-18H2,(H,39,40)(H2,31,32,33)/t24-,25-/m0/s1.

What are the key properties of (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 536.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 71133954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).