2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H18ClF2N3O5S — CID 44611973

IUPAC2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H18ClF2N3O5S/c22-15-8-19(32-13-6-4-12(23)5-7-13)16(24)9-20(15)33(30,31)26-17-2-1-3-18-14(17)10-25-27(18)11-21(28)29/h4-10,17,26H,1-3,11H2,(H,28,29)/t17-/m1/s1
InChIKeyRBUFUZVOLOSGJL-QGZVFWFLSA-N
MW497.91 g/mol
LogP4.05
Rot. Bonds7

About 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611973) has the molecular formula C21H18ClF2N3O5S and a molecular weight of 497.91 g/mol. Its IUPAC name is 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611973
Molecular FormulaC21H18ClF2N3O5S
Molecular Weight497.91 g/mol
Exact Mass497.06
IUPAC Name2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C21H18ClF2N3O5S/c22-15-8-19(32-13-6-4-12(23)5-7-13)16(24)9-20(15)33(30,31)26-17-2-1-3-18-14(17)10-25-27(18)11-21(28)29/h4-10,17,26H,1-3,11H2,(H,28,29)/t17-/m1/s1
InChIKeyRBUFUZVOLOSGJL-QGZVFWFLSA-N
XLogP4.05
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611973) is 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCC[C@H]2NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is RBUFUZVOLOSGJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5S/c22-15-8-19(32-13-6-4-12(23)5-7-13)16(24)9-20(15)33(30,31)26-17-2-1-3-18-14(17)10-25-27(18)11-21(28)29/h4-10,17,26H,1-3,11H2,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 497.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).