2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H27F3N4O4S — CID 44610989

IUPAC2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H27F3N4O4S/c1-4-27(5-2)15-9-14(21(22,23)24)10-16(11-15)33(31,32)26(3)18-7-6-8-19-17(18)12-25-28(19)13-20(29)30/h9-12,18H,4-8,13H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeySKXBSENENMTTCB-GOSISDBHSA-N
MW488.53 g/mol
LogP3.53
Rot. Bonds8

About 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610989) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610989
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C21H27F3N4O4S/c1-4-27(5-2)15-9-14(21(22,23)24)10-16(11-15)33(31,32)26(3)18-7-6-8-19-17(18)12-25-28(19)13-20(29)30/h9-12,18H,4-8,13H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeySKXBSENENMTTCB-GOSISDBHSA-N
XLogP3.53
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid 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 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610989) is 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is SKXBSENENMTTCB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27F3N4O4S/c1-4-27(5-2)15-9-14(21(22,23)24)10-16(11-15)33(31,32)26(3)18-7-6-8-19-17(18)12-25-28(19)13-20(29)30/h9-12,18H,4-8,13H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).