[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

C20H17Cl2F6N3O6S2 — CID 76588895

IUPAC[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCc2cnn(S(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C20H17Cl2F6N3O6S2/c21-15-7-13(37-39(35,36)20(26,27)28)8-16(22)14(15)5-10-3-4-30(18(10)32)12-2-1-11-9-29-31(17(11)6-12)38(33,34)19(23,24)25/h7-10,12H,1-6H2
InChIKeyZHLQEVUXDAKAQP-UHFFFAOYSA-N
MW644.40 g/mol
LogP4.06
Rot. Bonds6

About [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 76588895) has the molecular formula C20H17Cl2F6N3O6S2 and a molecular weight of 644.40 g/mol. Its IUPAC name is [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID76588895
Molecular FormulaC20H17Cl2F6N3O6S2
Molecular Weight644.40 g/mol
Exact Mass642.98
IUPAC Name[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCc2cnn(S(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C20H17Cl2F6N3O6S2/c21-15-7-13(37-39(35,36)20(26,27)28)8-16(22)14(15)5-10-3-4-30(18(10)32)12-2-1-11-9-29-31(17(11)6-12)38(33,34)19(23,24)25/h7-10,12H,1-6H2
InChIKeyZHLQEVUXDAKAQP-UHFFFAOYSA-N
XLogP4.06
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-7-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 76588901
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87330700
(3R)-3-[(2,6-dichloro-4-methoxyphenyl)methyl]-1-(4-oxocyclohexyl)pyrrolidin-2-one
CID 124561026
(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one
CID 143567973
tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 159804818
methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 143567957
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
CID 68648460
tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate
CID 67316350

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (CID 76588895) is [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is O=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCc2cnn(S(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZHLQEVUXDAKAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F6N3O6S2/c21-15-7-13(37-39(35,36)20(26,27)28)8-16(22)14(15)5-10-3-4-30(18(10)32)12-2-1-11-9-29-31(17(11)6-12)38(33,34)19(23,24)25/h7-10,12H,1-6H2.
What are the key properties of [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 644.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-6-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 76588895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).