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

C19H22F3N3O5S2 — CID 44612501

IUPAC2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCS(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H22F3N3O5S2/c1-3-31(28)13-7-12(19(20,21)22)8-14(9-13)32(29,30)24(2)16-5-4-6-17-15(16)10-23-25(17)11-18(26)27/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)/t16-,31?/m1/s1
InChIKeyUJKIYWSZLGGUNI-ZYRTVQBDSA-N
MW493.53 g/mol
LogP2.81
Rot. Bonds7

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

2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612501) has the molecular formula C19H22F3N3O5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44612501
Molecular FormulaC19H22F3N3O5S2
Molecular Weight493.53 g/mol
Exact Mass493.10
IUPAC Name2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCCS(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H22F3N3O5S2/c1-3-31(28)13-7-12(19(20,21)22)8-14(9-13)32(29,30)24(2)16-5-4-6-17-15(16)10-23-25(17)11-18(26)27/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)/t16-,31?/m1/s1
InChIKeyUJKIYWSZLGGUNI-ZYRTVQBDSA-N
XLogP2.81
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612501) is 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CCS(=O)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-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is UJKIYWSZLGGUNI-ZYRTVQBDSA-N. The full InChI is InChI=1S/C19H22F3N3O5S2/c1-3-31(28)13-7-12(19(20,21)22)8-14(9-13)32(29,30)24(2)16-5-4-6-17-15(16)10-23-25(17)11-18(26)27/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)/t16-,31?/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-ethylsulfinyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).