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

C19H19F6N3O4S — CID 44612262

IUPAC3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESCN([C@@H]1CCCc2c1cnn2CCC(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N3O4S/c1-27(15-3-2-4-16-14(15)10-26-28(16)6-5-17(29)30)33(31,32)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15H,2-6H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeyLNTQHPUFMLRFIF-OAHLLOKOSA-N
MW499.43 g/mol
LogP4.09
Rot. Bonds6

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

3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 44612262) has the molecular formula C19H19F6N3O4S and a molecular weight of 499.43 g/mol. Its IUPAC name is 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID44612262
Molecular FormulaC19H19F6N3O4S
Molecular Weight499.43 g/mol
Exact Mass499.10
IUPAC Name3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESCN([C@@H]1CCCc2c1cnn2CCC(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N3O4S/c1-27(15-3-2-4-16-14(15)10-26-28(16)6-5-17(29)30)33(31,32)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15H,2-6H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeyLNTQHPUFMLRFIF-OAHLLOKOSA-N
XLogP4.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 44612262) is 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is CN([C@@H]1CCCc2c1cnn2CCC(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is LNTQHPUFMLRFIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F6N3O4S/c1-27(15-3-2-4-16-14(15)10-26-28(16)6-5-17(29)30)33(31,32)13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-10,15H,2-6H2,1H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 499.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 44612262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).