methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate

C21H23F6N3O4S — CID 44611783

IUPACmethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N3O4S/c1-19(2,18(31)34-4)30-17-7-5-6-16(15(17)11-28-30)29(3)35(32,33)14-9-12(20(22,23)24)8-13(10-14)21(25,26)27/h8-11,16H,5-7H2,1-4H3/t16-/m1/s1
InChIKeyTYILBGPITAKQBZ-MRXNPFEDSA-N
MW527.49 g/mol
LogP4.53
Rot. Bonds5

About methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate

methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate (PubChem CID 44611783) has the molecular formula C21H23F6N3O4S and a molecular weight of 527.49 g/mol. Its IUPAC name is methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate
PubChem CID44611783
Molecular FormulaC21H23F6N3O4S
Molecular Weight527.49 g/mol
Exact Mass527.13
IUPAC Namemethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F6N3O4S/c1-19(2,18(31)34-4)30-17-7-5-6-16(15(17)11-28-30)29(3)35(32,33)14-9-12(20(22,23)24)8-13(10-14)21(25,26)27/h8-11,16H,5-7H2,1-4H3/t16-/m1/s1
InChIKeyTYILBGPITAKQBZ-MRXNPFEDSA-N
XLogP4.53
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate (CID 44611783) is methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)n1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate?
The InChIKey is TYILBGPITAKQBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F6N3O4S/c1-19(2,18(31)34-4)30-17-7-5-6-16(15(17)11-28-30)29(3)35(32,33)14-9-12(20(22,23)24)8-13(10-14)21(25,26)27/h8-11,16H,5-7H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate?
methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate has a molecular weight of 527.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 44611783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).