methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

C19H19F6N3O4S — CID 44611509

IUPACmethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N3O4S/c1-32-17(29)5-6-28-16-4-2-3-15(14(16)10-26-28)27-33(30,31)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15,27H,2-6H2,1H3/t15-/m1/s1
InChIKeyAEHAJACRTGNQDJ-OAHLLOKOSA-N
MW499.43 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 44611509) has the molecular formula C19H19F6N3O4S and a molecular weight of 499.43 g/mol. Its IUPAC name is methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID44611509
Molecular FormulaC19H19F6N3O4S
Molecular Weight499.43 g/mol
Exact Mass499.10
IUPAC Namemethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N3O4S/c1-32-17(29)5-6-28-16-4-2-3-15(14(16)10-26-28)27-33(30,31)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15,27H,2-6H2,1H3/t15-/m1/s1
InChIKeyAEHAJACRTGNQDJ-OAHLLOKOSA-N
XLogP3.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 44611509) is methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is COC(=O)CCn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is AEHAJACRTGNQDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F6N3O4S/c1-32-17(29)5-6-28-16-4-2-3-15(14(16)10-26-28)27-33(30,31)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15,27H,2-6H2,1H3/t15-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 499.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 44611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).