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

C20H21F6N3O4S — CID 44611649

IUPACmethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O4S/c1-28(16-4-3-5-17-15(16)11-27-29(17)7-6-18(30)33-2)34(31,32)14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-11,16H,3-7H2,1-2H3/t16-/m1/s1
InChIKeyBXPUHIWJKYTHAV-MRXNPFEDSA-N
MW513.46 g/mol
LogP4.18
Rot. Bonds6

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

methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 44611649) has the molecular formula C20H21F6N3O4S and a molecular weight of 513.46 g/mol. Its IUPAC name is methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID44611649
Molecular FormulaC20H21F6N3O4S
Molecular Weight513.46 g/mol
Exact Mass513.12
IUPAC Namemethyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O4S/c1-28(16-4-3-5-17-15(16)11-27-29(17)7-6-18(30)33-2)34(31,32)14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-11,16H,3-7H2,1-2H3/t16-/m1/s1
InChIKeyBXPUHIWJKYTHAV-MRXNPFEDSA-N
XLogP4.18
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
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]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 44611649) is methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is COC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=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]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is BXPUHIWJKYTHAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F6N3O4S/c1-28(16-4-3-5-17-15(16)11-27-29(17)7-6-18(30)33-2)34(31,32)14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-11,16H,3-7H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 513.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 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]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 44611649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).