[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate

C31H29F6N5O8S2 — CID 76748031

IUPAC[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C31H29F6N5O8S2/c1-17(2)26(40-29(44)49-3)28(43)41-12-4-5-25(41)27-39-24(16-42(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)38-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12H2,1-3H3,(H,40,44)
InChIKeyQUXQBNIXCSTCTC-UHFFFAOYSA-N
MW777.72 g/mol
LogP5.74
Rot. Bonds9

About [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate

[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate (PubChem CID 76748031) has the molecular formula C31H29F6N5O8S2 and a molecular weight of 777.72 g/mol. Its IUPAC name is [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate
PubChem CID76748031
Molecular FormulaC31H29F6N5O8S2
Molecular Weight777.72 g/mol
Exact Mass777.14
IUPAC Name[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C31H29F6N5O8S2/c1-17(2)26(40-29(44)49-3)28(43)41-12-4-5-25(41)27-39-24(16-42(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)38-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12H2,1-3H3,(H,40,44)
InChIKeyQUXQBNIXCSTCTC-UHFFFAOYSA-N
XLogP5.74
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.72
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate (CID 76748031) is [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate is COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is QUXQBNIXCSTCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O8S2/c1-17(2)26(40-29(44)49-3)28(43)41-12-4-5-25(41)27-39-24(16-42(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)38-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12H2,1-3H3,(H,40,44).
What are the key properties of [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate?
[3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 777.72 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1-(trifluoromethylsulfonyl)imidazol-4-yl]phenyl]quinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 76748031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).