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

C19H23F3N4O4S — CID 44610988

IUPAC2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H23F3N4O4S/c1-24(2)13-7-12(19(20,21)22)8-14(9-13)31(29,30)25(3)16-5-4-6-17-15(16)10-23-26(17)11-18(27)28/h7-10,16H,4-6,11H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyLQBICLCLRVTPRQ-MRXNPFEDSA-N
MW460.48 g/mol
LogP2.75
Rot. Bonds6

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

2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610988) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610988
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H23F3N4O4S/c1-24(2)13-7-12(19(20,21)22)8-14(9-13)31(29,30)25(3)16-5-4-6-17-15(16)10-23-26(17)11-18(27)28/h7-10,16H,4-6,11H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyLQBICLCLRVTPRQ-MRXNPFEDSA-N
XLogP2.75
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.75
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-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610988) is 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN(C)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-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is LQBICLCLRVTPRQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F3N4O4S/c1-24(2)13-7-12(19(20,21)22)8-14(9-13)31(29,30)25(3)16-5-4-6-17-15(16)10-23-26(17)11-18(27)28/h7-10,16H,4-6,11H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 460.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).