[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

IUPAC[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=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)
InChIKeyAYNRFCLFOFAKFV-UHFFFAOYSA-N
MW576.60 g/mol
LogP3.83
Rot. Bonds7

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 CID155194444
Molecular FormulaC27H27F3N4O5S
Molecular Weight576.60 g/mol
Exact Mass576.17
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
SMILESCS(=O)(=O)OCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=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)
InChIKeyAYNRFCLFOFAKFV-UHFFFAOYSA-N
XLogP3.83
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).