[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate

C25H21ClF5N3O6S — CID 118322266

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C25H21ClF5N3O6S/c1-13(35)18-11-33(20-8-16(5-6-17(18)20)40-41(38,39)25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1
InChIKeyCMXWFFDMFCHMOV-VFNWGFHPSA-N
MW621.97 g/mol
LogP4.12
Rot. Bonds8

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate (PubChem CID 118322266) has the molecular formula C25H21ClF5N3O6S and a molecular weight of 621.97 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate
PubChem CID118322266
Molecular FormulaC25H21ClF5N3O6S
Molecular Weight621.97 g/mol
Exact Mass621.08
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C25H21ClF5N3O6S/c1-13(35)18-11-33(20-8-16(5-6-17(18)20)40-41(38,39)25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1
InChIKeyCMXWFFDMFCHMOV-VFNWGFHPSA-N
XLogP4.12
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate (CID 118322266) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate?
The InChIKey is CMXWFFDMFCHMOV-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H21ClF5N3O6S/c1-13(35)18-11-33(20-8-16(5-6-17(18)20)40-41(38,39)25(29,30)31)12-22(36)34-10-15(27)7-21(34)24(37)32-9-14-3-2-4-19(26)23(14)28/h2-6,8,11,15,21H,7,9-10,12H2,1H3,(H,32,37)/t15-,21+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate has a molecular weight of 621.97 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118322266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).