N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide

C20H21IN4O2S — CID 166381608

About N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide

N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide (PubChem CID 166381608) has the molecular formula C20H21IN4O2S and a molecular weight of 508.39 g/mol. Its IUPAC name is N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide
• PubChem CID: 166381608
• Molecular Formula: C20H21IN4O2S
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide
• SMILES: CC1(C)C(CNC(=O)c2csc(I)c2)CC1NC(=O)c1cccn2nccc12
• InChI: InChI=1S/C20H21IN4O2S/c1-20(2)13(10-22-18(26)12-8-17(21)28-11-12)9-16(20)24-19(27)14-4-3-7-25-15(14)5-6-23-25/h3-8,11,13,16H,9-10H2,1-2H3,(H,22,26)(H,24,27)
• InChIKey: NGKBNBJTXUKGHL-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide?

The IUPAC name of N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide (CID 166381608) is N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide?

The canonical SMILES for N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide is CC1(C)C(CNC(=O)c2csc(I)c2)CC1NC(=O)c1cccn2nccc12.

What is the InChIKey of N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide?

The InChIKey is NGKBNBJTXUKGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O2S/c1-20(2)13(10-22-18(26)12-8-17(21)28-11-12)9-16(20)24-19(27)14-4-3-7-25-15(14)5-6-23-25/h3-8,11,13,16H,9-10H2,1-2H3,(H,22,26)(H,24,27).

What are the key properties of N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide?

N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(5-iodothiophene-3-carbonyl)amino]methyl]-2,2-dimethylcyclobutyl]pyrazolo[1,5-a]pyridine-4-carboxamide is sourced from PubChem (CID 166381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).