1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H35N5O3S — CID 55956631

About 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55956631) has the molecular formula C21H35N5O3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 55956631
• Molecular Formula: C21H35N5O3S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.25
• IUPAC Name: 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CCN(CCCNC(=O)c1cc(C(C)C)nc2c1c(C)nn2C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C21H35N5O3S/c1-9-25(30(8,28)29)12-10-11-22-20(27)16-13-17(14(2)3)23-19-18(16)15(4)24-26(19)21(5,6)7/h13-14H,9-12H2,1-8H3,(H,22,27)
• InChIKey: IWLWFLJYNYXJKP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55956631) is 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is CCN(CCCNC(=O)c1cc(C(C)C)nc2c1c(C)nn2C(C)(C)C)S(C)(=O)=O.

What is the InChIKey of 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is IWLWFLJYNYXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3S/c1-9-25(30(8,28)29)12-10-11-22-20(27)16-13-17(14(2)3)23-19-18(16)15(4)24-26(19)21(5,6)7/h13-14H,9-12H2,1-8H3,(H,22,27).

What are the key properties of 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55956631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).