2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate

C36H48ClN7O6 — CID 58500444

About 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate

2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate (PubChem CID 58500444) has the molecular formula C36H48ClN7O6 and a molecular weight of 710.28 g/mol. Its IUPAC name is 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate
• PubChem CID: 58500444
• Molecular Formula: C36H48ClN7O6
• Molecular Weight: 710.28 g/mol
• Exact Mass: 709.34
• IUPAC Name: 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate
• SMILES: CCCCCCCCCCOCCOC(=O)n1cc2cc(C)c(NC(=O)c3cc(OC)nn3-c3ncccc3Cl)c(C(=O)NC(C)(C)C)c2n1
• InChI: InChI=1S/C36H48ClN7O6/c1-7-8-9-10-11-12-13-14-18-49-19-20-50-35(47)43-23-25-21-24(2)30(29(31(25)42-43)34(46)40-36(3,4)5)39-33(45)27-22-28(48-6)41-44(27)32-26(37)16-15-17-38-32/h15-17,21-23H,7-14,18-20H2,1-6H3,(H,39,45)(H,40,46)
• InChIKey: ZRLPHESXTVROBS-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.28
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate?

The IUPAC name of 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate (CID 58500444) is 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate.

What is the SMILES notation for 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate?

The canonical SMILES for 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate is CCCCCCCCCCOCCOC(=O)n1cc2cc(C)c(NC(=O)c3cc(OC)nn3-c3ncccc3Cl)c(C(=O)NC(C)(C)C)c2n1.

What is the InChIKey of 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate?

The InChIKey is ZRLPHESXTVROBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN7O6/c1-7-8-9-10-11-12-13-14-18-49-19-20-50-35(47)43-23-25-21-24(2)30(29(31(25)42-43)34(46)40-36(3,4)5)39-33(45)27-22-28(48-6)41-44(27)32-26(37)16-15-17-38-32/h15-17,21-23H,7-14,18-20H2,1-6H3,(H,39,45)(H,40,46).

What are the key properties of 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate?

2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate has a molecular weight of 710.28 g/mol, XLogP of 7.51, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-decoxyethyl 7-(tert-butylcarbamoyl)-6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-5-methylindazole-2-carboxylate is sourced from PubChem (CID 58500444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).