3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride

C36H37ClFN7O2 — CID 170946369

About 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride

3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride (PubChem CID 170946369) has the molecular formula C36H37ClFN7O2 and a molecular weight of 654.19 g/mol. Its IUPAC name is 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride
• PubChem CID: 170946369
• Molecular Formula: C36H37ClFN7O2
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.27
• IUPAC Name: 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.NCc1ccc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)cc1F
• InChI: InChI=1S/C36H36FN7O2.ClH/c37-31-17-27(5-6-28(31)19-38)35-33-18-29(21-44(33)40-22-39-35)25-3-1-23(2-4-25)20-43-15-13-26(14-16-43)24-7-9-30(10-8-24)41-32-11-12-34(45)42-36(32)46;/h1-10,17-18,21-22,26,32,41H,11-16,19-20,38H2,(H,42,45,46);1H
• InChIKey: CXGNVZMJRMYKGY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 117.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride (CID 170946369) is 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride is Cl.NCc1ccc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cc4)cc23)cc1F.

What is the InChIKey of 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

The InChIKey is CXGNVZMJRMYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O2.ClH/c37-31-17-27(5-6-28(31)19-38)35-33-18-29(21-44(33)40-22-39-35)25-3-1-23(2-4-25)20-43-15-13-26(14-16-43)24-7-9-30(10-8-24)41-32-11-12-34(45)42-36(32)46;/h1-10,17-18,21-22,26,32,41H,11-16,19-20,38H2,(H,42,45,46);1H.

What are the key properties of 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride?

3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride has a molecular weight of 654.19 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[4-[4-[4-(aminomethyl)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 170946369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).