5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine

C27H31N5 — CID 170352536

About 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine

5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine (PubChem CID 170352536) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine.

Molecular Properties

• Compound Name: 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
• PubChem CID: 170352536
• Molecular Formula: C27H31N5
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.26
• IUPAC Name: 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine
• SMILES: CC(C)(C)C#Cc1cc(-c2ccnc3[nH]c(CC4CCCCC4)cc23)cc2c(N)n[nH]c12
• InChI: InChI=1S/C27H31N5/c1-27(2,3)11-9-18-14-19(15-23-24(18)31-32-25(23)28)21-10-12-29-26-22(21)16-20(30-26)13-17-7-5-4-6-8-17/h10,12,14-17H,4-8,13H2,1-3H3,(H,29,30)(H3,28,31,32)
• InChIKey: RGXLOQYEIINTGG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 83.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine?

The IUPAC name of 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine (CID 170352536) is 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine.

What is the SMILES notation for 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine?

The canonical SMILES for 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine is CC(C)(C)C#Cc1cc(-c2ccnc3[nH]c(CC4CCCCC4)cc23)cc2c(N)n[nH]c12.

What is the InChIKey of 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine?

The InChIKey is RGXLOQYEIINTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5/c1-27(2,3)11-9-18-14-19(15-23-24(18)31-32-25(23)28)21-10-12-29-26-22(21)16-20(30-26)13-17-7-5-4-6-8-17/h10,12,14-17H,4-8,13H2,1-3H3,(H,29,30)(H3,28,31,32).

What are the key properties of 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine?

5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine has a molecular weight of 425.58 g/mol, XLogP of 6.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclohexylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7-(3,3-dimethylbut-1-ynyl)-1H-indazol-3-amine is sourced from PubChem (CID 170352536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).