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

C23H21F4N3O5S — CID 44611049

IUPAC2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3O5S/c1-29(20-3-2-4-21-19(20)12-28-30(21)13-22(31)32)36(33,34)18-10-14(23(25,26)27)9-17(11-18)35-16-7-5-15(24)6-8-16/h5-12,20H,2-4,13H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyNSYTZBGJNYEVPW-HXUWFJFHSA-N
MW527.50 g/mol
LogP4.62
Rot. Bonds7

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

2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611049) has the molecular formula C23H21F4N3O5S and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611049
Molecular FormulaC23H21F4N3O5S
Molecular Weight527.50 g/mol
Exact Mass527.11
IUPAC Name2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cc(Oc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F4N3O5S/c1-29(20-3-2-4-21-19(20)12-28-30(21)13-22(31)32)36(33,34)18-10-14(23(25,26)27)9-17(11-18)35-16-7-5-15(24)6-8-16/h5-12,20H,2-4,13H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyNSYTZBGJNYEVPW-HXUWFJFHSA-N
XLogP4.62
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.62
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-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610931
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-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611303
ethyl 2-[(4R)-4-[[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611369
Ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611372
[4-(3-Ethoxy-5-trifluoromethyl-benzenesulfonylamino)-4,5,6,7-tetrahydro-indazol-1-yl]-acetic acid ethyl ester
CID 44611651
Ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611779

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611049) is 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[3-(4-fluorophenoxy)-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(Oc2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is NSYTZBGJNYEVPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F4N3O5S/c1-29(20-3-2-4-21-19(20)12-28-30(21)13-22(31)32)36(33,34)18-10-14(23(25,26)27)9-17(11-18)35-16-7-5-15(24)6-8-16/h5-12,20H,2-4,13H2,1H3,(H,31,32)/t20-/m1/s1.
What are the key properties of 2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 527.50 g/mol, XLogP of 4.62, 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-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).