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

C23H23ClFN3O5S — CID 44610931

IUPAC2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(F)ccc1Oc1ccc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Cl
InChIInChI=1S/C23H23ClFN3O5S/c1-14-10-15(25)6-8-21(14)33-22-9-7-16(11-18(22)24)34(31,32)27(2)19-4-3-5-20-17(19)12-26-28(20)13-23(29)30/h6-12,19H,3-5,13H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyVPWWMKPPWFIPAS-LJQANCHMSA-N
MW507.97 g/mol
LogP4.56
Rot. Bonds7

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

2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44610931) has the molecular formula C23H23ClFN3O5S and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44610931
Molecular FormulaC23H23ClFN3O5S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Name2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCc1cc(F)ccc1Oc1ccc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Cl
InChIInChI=1S/C23H23ClFN3O5S/c1-14-10-15(25)6-8-21(14)33-22-9-7-16(11-18(22)24)34(31,32)27(2)19-4-3-5-20-17(19)12-26-28(20)13-23(29)30/h6-12,19H,3-5,13H2,1-2H3,(H,29,30)/t19-/m1/s1
InChIKeyVPWWMKPPWFIPAS-LJQANCHMSA-N
XLogP4.56
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4R)-4-[[3-chloro-4-(2,6-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610815
2-[(4R)-4-[[3-chloro-4-(2,4-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610816
2-[(4R)-4-[[3-chloro-4-(2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610930
2-[(4R)-4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610932
2-[(4R)-4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610933
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610934
2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611049
2-[(4R)-4-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611302
2-[(4R)-4-[[2-chloro-5-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611973
2-[4-[[4-Methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612030
2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612090
2-[(4R)-4-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612202

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44610931) is 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is Cc1cc(F)ccc1Oc1ccc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is VPWWMKPPWFIPAS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClFN3O5S/c1-14-10-15(25)6-8-21(14)33-22-9-7-16(11-18(22)24)34(31,32)27(2)19-4-3-5-20-17(19)12-26-28(20)13-23(29)30/h6-12,19H,3-5,13H2,1-2H3,(H,29,30)/t19-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 507.97 g/mol, XLogP of 4.56, 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-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44610931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).