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

C25H25F4N3O6S2 — CID 59153018

IUPACmethyl 3-[(4R)-4-[[3-(4-fluorophenyl)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(F)cc2)c1
InChIInChI=1S/C25H25F4N3O6S2/c1-31(22-4-3-5-23-21(22)15-30-32(23)11-10-24(33)38-2)40(36,37)20-13-16(25(27,28)29)12-19(14-20)39(34,35)18-8-6-17(26)7-9-18/h6-9,12-15,22H,3-5,10-11H2,1-2H3/t22-/m1/s1
InChIKeyFUJSBXZYLXZXJS-JOCHJYFZSA-N
MW603.62 g/mol
LogP4.14
Rot. Bonds8

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

methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 59153018) has the molecular formula C25H25F4N3O6S2 and a molecular weight of 603.62 g/mol. Its IUPAC name is methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID59153018
Molecular FormulaC25H25F4N3O6S2
Molecular Weight603.62 g/mol
Exact Mass603.11
IUPAC Namemethyl 3-[(4R)-4-[[3-(4-fluorophenyl)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(F)cc2)c1
InChIInChI=1S/C25H25F4N3O6S2/c1-31(22-4-3-5-23-21(22)15-30-32(23)11-10-24(33)38-2)40(36,37)20-13-16(25(27,28)29)12-19(14-20)39(34,35)18-8-6-17(26)7-9-18/h6-9,12-15,22H,3-5,10-11H2,1-2H3/t22-/m1/s1
InChIKeyFUJSBXZYLXZXJS-JOCHJYFZSA-N
XLogP4.14
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4R)-4-[methyl-[3-propan-2-ylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44557916
methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 44611509
{(R)-4-[(3,5-bis-trifluoromethyl-benzenesulfonyl)-methyl-amino]-4,5,6,7-tetrahydro-indazol-1-yl}-acetic acid ethyl ester
CID 44611510
methyl 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
CID 44611649
methyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]-2-methylpropanoate
CID 44611783
2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612146
3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 44612262
2-[(4R)-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612385
2-[(4R)-4-[methyl-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612498
2-[(4R)-4-[[3-ethylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612499
2-[(4R)-4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612500
2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612501

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 59153018) is methyl 3-[(4R)-4-[[3-(4-fluorophenyl)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-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-[[3-(4-fluorophenyl)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(F)cc2)c1.
What is the InChIKey of methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is FUJSBXZYLXZXJS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F4N3O6S2/c1-31(22-4-3-5-23-21(22)15-30-32(23)11-10-24(33)38-2)40(36,37)20-13-16(25(27,28)29)12-19(14-20)39(34,35)18-8-6-17(26)7-9-18/h6-9,12-15,22H,3-5,10-11H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 603.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-[[3-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 59153018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).