N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C30H41F2N7O3Si — CID 71279838

About N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279838) has the molecular formula C30H41F2N7O3Si and a molecular weight of 613.79 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71279838
• Molecular Formula: C30H41F2N7O3Si
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.30
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCNCC4)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C30H41F2N7O3Si/c1-30(2,3)36-28(40)22-17-38(18-41-13-14-43(4,5)6)27-26(22)35-23(16-34-27)25-21-15-20(42-29(31)32)7-8-24(21)39(37-25)19-9-11-33-12-10-19/h7-8,15-17,19,29,33H,9-14,18H2,1-6H3,(H,36,40)
• InChIKey: ITIBGKBXKATARH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279838) is N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCNCC4)c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is ITIBGKBXKATARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N7O3Si/c1-30(2,3)36-28(40)22-17-38(18-41-13-14-43(4,5)6)27-26(22)35-23(16-34-27)25-21-15-20(42-29(31)32)7-8-24(21)39(37-25)19-9-11-33-12-10-19/h7-8,15-17,19,29,33H,9-14,18H2,1-6H3,(H,36,40).

What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 613.79 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-piperidin-4-ylindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).