2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

C29H38N8O — CID 58529588

About 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 58529588) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 58529588
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CCC(c2cc(-c3ccc4cn(CC5CCCCC5)nc4c3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C29H38N8O/c1-34(2)27(38)18-35-12-10-21(11-13-35)26-15-24(28-29(30)31-19-32-37(26)28)22-8-9-23-17-36(33-25(23)14-22)16-20-6-4-3-5-7-20/h8-9,14-15,17,19-21H,3-7,10-13,16,18H2,1-2H3,(H2,30,31,32)
• InChIKey: PAVJRTVAUAVNPO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 97.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (CID 58529588) is 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(c2cc(-c3ccc4cn(CC5CCCCC5)nc4c3)c3c(N)ncnn23)CC1.

What is the InChIKey of 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is PAVJRTVAUAVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-34(2)27(38)18-35-12-10-21(11-13-35)26-15-24(28-29(30)31-19-32-37(26)28)22-8-9-23-17-36(33-25(23)14-22)16-20-6-4-3-5-7-20/h8-9,14-15,17,19-21H,3-7,10-13,16,18H2,1-2H3,(H2,30,31,32).

What are the key properties of 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?

2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 514.68 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-5-[2-(cyclohexylmethyl)indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58529588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).