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

C19H20F5N3O4S — CID 44610872

IUPAC2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F5N3O4S/c1-18(20,21)11-6-12(19(22,23)24)8-13(7-11)32(30,31)26(2)15-4-3-5-16-14(15)9-25-27(16)10-17(28)29/h6-9,15H,3-5,10H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKeyPHSZXEDTJMBMJR-OAHLLOKOSA-N
MW481.44 g/mol
LogP3.80
Rot. Bonds6

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

2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610872) has the molecular formula C19H20F5N3O4S and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610872
Molecular FormulaC19H20F5N3O4S
Molecular Weight481.44 g/mol
Exact Mass481.11
IUPAC Name2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F5N3O4S/c1-18(20,21)11-6-12(19(22,23)24)8-13(7-11)32(30,31)26(2)15-4-3-5-16-14(15)9-25-27(16)10-17(28)29/h6-9,15H,3-5,10H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKeyPHSZXEDTJMBMJR-OAHLLOKOSA-N
XLogP3.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610872) is 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(C(C)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is PHSZXEDTJMBMJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F5N3O4S/c1-18(20,21)11-6-12(19(22,23)24)8-13(7-11)32(30,31)26(2)15-4-3-5-16-14(15)9-25-27(16)10-17(28)29/h6-9,15H,3-5,10H2,1-2H3,(H,28,29)/t15-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 481.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).