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

C22H20F3N3O5S — CID 44610932

IUPAC2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C22H20F3N3O5S/c1-27(19-3-2-4-20-16(19)11-26-28(20)12-21(29)30)34(31,32)15-9-17(24)22(18(25)10-15)33-14-7-5-13(23)6-8-14/h5-11,19H,2-4,12H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyGTAYUTWYKIQMDZ-LJQANCHMSA-N
MW495.48 g/mol
LogP3.88
Rot. Bonds7

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

2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610932) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610932
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C22H20F3N3O5S/c1-27(19-3-2-4-20-16(19)11-26-28(20)12-21(29)30)34(31,32)15-9-17(24)22(18(25)10-15)33-14-7-5-13(23)6-8-14/h5-11,19H,2-4,12H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyGTAYUTWYKIQMDZ-LJQANCHMSA-N
XLogP3.88
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610932) is 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is GTAYUTWYKIQMDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-27(19-3-2-4-20-16(19)11-26-28(20)12-21(29)30)34(31,32)15-9-17(24)22(18(25)10-15)33-14-7-5-13(23)6-8-14/h5-11,19H,2-4,12H2,1H3,(H,29,30)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 495.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).