(S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol

C28H23F4N3O3S2 — CID 126495895

About (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol

(S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol (PubChem CID 126495895) has the molecular formula C28H23F4N3O3S2 and a molecular weight of 589.64 g/mol. Its IUPAC name is (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol.

Molecular Properties

• Compound Name: (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol
• PubChem CID: 126495895
• Molecular Formula: C28H23F4N3O3S2
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.11
• IUPAC Name: (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol
• SMILES: O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2([C@H](O)c2cccs2)C1
• InChI: InChI=1S/C28H23F4N3O3S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(40(37,38)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-39-25/h1-10,13-14,16,26,36H,11-12,15,17H2/t26-,27?/m1/s1
• InChIKey: XPZIOSOUQHOAAA-AVJYQCBHSA-N
• XLogP: 5.85
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol?

The IUPAC name of (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol (CID 126495895) is (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol.

What is the SMILES notation for (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol?

The canonical SMILES for (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2([C@H](O)c2cccs2)C1.

What is the InChIKey of (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol?

The InChIKey is XPZIOSOUQHOAAA-AVJYQCBHSA-N. The full InChI is InChI=1S/C28H23F4N3O3S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(40(37,38)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-39-25/h1-10,13-14,16,26,36H,11-12,15,17H2/t26-,27?/m1/s1.

What are the key properties of (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol?

(S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol has a molecular weight of 589.64 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanol is sourced from PubChem (CID 126495895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).