[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate

C27H27F3N4O5S — CID 155194444

About [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate

[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate (PubChem CID 155194444) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate
• PubChem CID: 155194444
• Molecular Formula: C27H27F3N4O5S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C27H27F3N4O5S/c1-40(37,38)39-16-25(9-11-33(12-10-25)24(36)26(7-8-26)27(28,29)30)34-15-17(14-31-34)13-18-5-6-21-22-19(18)3-2-4-20(22)23(35)32-21/h2-6,14-15H,7-13,16H2,1H3,(H,32,35)
• InChIKey: AYNRFCLFOFAKFV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate?

The IUPAC name of [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate (CID 155194444) is [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate.

What is the SMILES notation for [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate?

The canonical SMILES for [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.

What is the InChIKey of [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate?

The InChIKey is AYNRFCLFOFAKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5S/c1-40(37,38)39-16-25(9-11-33(12-10-25)24(36)26(7-8-26)27(28,29)30)34-15-17(14-31-34)13-18-5-6-21-22-19(18)3-2-4-20(22)23(35)32-21/h2-6,14-15H,7-13,16H2,1H3,(H,32,35).

What are the key properties of [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate?

[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate has a molecular weight of 576.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 155194444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).