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

C26H28F3N3O7S2 — CID 59153069

IUPACmethyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(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(S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H28F3N3O7S2/c1-31(23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)39-3)41(36,37)21-14-17(26(27,28)29)13-20(15-21)40(34,35)19-9-7-18(38-2)8-10-19/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1
InChIKeyQQKAWAGNUHZUGG-HSZRJFAPSA-N
MW615.65 g/mol
LogP4.00
Rot. Bonds9

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

methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 59153069) has the molecular formula C26H28F3N3O7S2 and a molecular weight of 615.65 g/mol. Its IUPAC name is methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID59153069
Molecular FormulaC26H28F3N3O7S2
Molecular Weight615.65 g/mol
Exact Mass615.13
IUPAC Namemethyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(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(S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H28F3N3O7S2/c1-31(23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)39-3)41(36,37)21-14-17(26(27,28)29)13-20(15-21)40(34,35)19-9-7-18(38-2)8-10-19/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1
InChIKeyQQKAWAGNUHZUGG-HSZRJFAPSA-N
XLogP4.00
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 59153069) is methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(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(S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is QQKAWAGNUHZUGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28F3N3O7S2/c1-31(23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)39-3)41(36,37)21-14-17(26(27,28)29)13-20(15-21)40(34,35)19-9-7-18(38-2)8-10-19/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 615.65 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-[[3-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 59153069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).