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

C23H21ClF3N3O5S — CID 44612090

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

2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44612090) has the molecular formula C23H21ClF3N3O5S and a molecular weight of 543.95 g/mol. Its IUPAC name is 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• PubChem CID: 44612090
• Molecular Formula: C23H21ClF3N3O5S
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.08
• IUPAC Name: 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• SMILES: CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H21ClF3N3O5S/c1-29(19-3-2-4-20-17(19)12-28-30(20)13-22(31)32)36(33,34)16-9-10-21(18(11-16)23(25,26)27)35-15-7-5-14(24)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,31,32)/t19-/m1/s1
• InChIKey: OOKACJIOXAGZTA-LJQANCHMSA-N
• XLogP: 5.13
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The IUPAC name of 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44612090) is 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The canonical SMILES for 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The InChIKey is OOKACJIOXAGZTA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5S/c1-29(19-3-2-4-20-17(19)12-28-30(20)13-22(31)32)36(33,34)16-9-10-21(18(11-16)23(25,26)27)35-15-7-5-14(24)6-8-15/h5-12,19H,2-4,13H2,1H3,(H,31,32)/t19-/m1/s1.

What are the key properties of 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 543.95 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44612090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).