6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide

C31H39F5N4O3S — CID 134188982

About 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide

6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide (PubChem CID 134188982) has the molecular formula C31H39F5N4O3S and a molecular weight of 642.74 g/mol. Its IUPAC name is 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide
• PubChem CID: 134188982
• Molecular Formula: C31H39F5N4O3S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.27
• IUPAC Name: 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide
• SMILES: Cc1cc2nn(CC3CCCCC(C(=O)c4cccc(S(F)(F)(F)(F)F)c4)CC3)cc2cc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C31H39F5N4O3S/c1-22-17-29-26(19-28(22)31(42)37-11-12-39-13-15-43-16-14-39)21-40(38-29)20-23-5-2-3-6-24(10-9-23)30(41)25-7-4-8-27(18-25)44(32,33,34,35)36/h4,7-8,17-19,21,23-24H,2-3,5-6,9-16,20H2,1H3,(H,37,42)
• InChIKey: OGEQBDLEETXYPH-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide?

The IUPAC name of 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide (CID 134188982) is 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide.

What is the SMILES notation for 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide?

The canonical SMILES for 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide is Cc1cc2nn(CC3CCCCC(C(=O)c4cccc(S(F)(F)(F)(F)F)c4)CC3)cc2cc1C(=O)NCCN1CCOCC1.

What is the InChIKey of 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide?

The InChIKey is OGEQBDLEETXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5N4O3S/c1-22-17-29-26(19-28(22)31(42)37-11-12-39-13-15-43-16-14-39)21-40(38-29)20-23-5-2-3-6-24(10-9-23)30(41)25-7-4-8-27(18-25)44(32,33,34,35)36/h4,7-8,17-19,21,23-24H,2-3,5-6,9-16,20H2,1H3,(H,37,42).

What are the key properties of 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide?

6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide has a molecular weight of 642.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 134188982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).