(R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol

C30H26F4N4O3S — CID 175785623

About (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol

(R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol (PubChem CID 175785623) has the molecular formula C30H26F4N4O3S and a molecular weight of 598.62 g/mol. Its IUPAC name is (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol.

Molecular Properties

• Compound Name: (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol
• PubChem CID: 175785623
• Molecular Formula: C30H26F4N4O3S
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.17
• IUPAC Name: (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol
• SMILES: CCc1ccnc(C(O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C3)c1
• InChI: InChI=1S/C30H26F4N4O3S/c1-2-18-7-9-35-26(11-18)29(39)30-15-19-16-36-38(22-5-3-21(31)4-6-22)27(19)12-20(30)8-10-37(17-30)42(40,41)23-13-24(32)28(34)25(33)14-23/h3-7,9,11-14,16,29,39H,2,8,10,15,17H2,1H3/t29?,30-/m0/s1
• InChIKey: LEDRNTPDYIUHQK-ZSXSBBPPSA-N
• XLogP: 5.14
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol?

The IUPAC name of (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol (CID 175785623) is (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol.

What is the SMILES notation for (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol?

The canonical SMILES for (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol is CCc1ccnc(C(O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C3)c1.

What is the InChIKey of (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol?

The InChIKey is LEDRNTPDYIUHQK-ZSXSBBPPSA-N. The full InChI is InChI=1S/C30H26F4N4O3S/c1-2-18-7-9-35-26(11-18)29(39)30-15-19-16-36-38(22-5-3-21(31)4-6-22)27(19)12-20(30)8-10-37(17-30)42(40,41)23-13-24(32)28(34)25(33)14-23/h3-7,9,11-14,16,29,39H,2,8,10,15,17H2,1H3/t29?,30-/m0/s1.

What are the key properties of (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol?

(R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol has a molecular weight of 598.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(4aR)-1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-ethyl-2-pyridinyl)methanol is sourced from PubChem (CID 175785623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).