3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H32ClN5O3 — CID 170961413

About 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961413) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 170961413
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OC(C)C1CCNCC1
• InChI: InChI=1S/C28H32ClN5O3/c1-15-9-19(29)11-20(25(15)37-16(2)18-5-7-30-8-6-18)24-21-10-17(13-34(21)32-14-31-24)12-33-26(35)22-23(27(33)36)28(22,3)4/h9-11,13-14,16,18,22-23,30H,5-8,12H2,1-4H3
• InChIKey: WQLBHICHSKBOBK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961413) is 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OC(C)C1CCNCC1.

What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is WQLBHICHSKBOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-15-9-19(29)11-20(25(15)37-16(2)18-5-7-30-8-6-18)24-21-10-17(13-34(21)32-14-31-24)12-33-26(35)22-23(27(33)36)28(22,3)4/h9-11,13-14,16,18,22-23,30H,5-8,12H2,1-4H3.

What are the key properties of 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 522.05 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).