3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole

C27H25ClFN5O4S — CID 87147990

About 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole

3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole (PubChem CID 87147990) has the molecular formula C27H25ClFN5O4S and a molecular weight of 570.05 g/mol. Its IUPAC name is 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole
• PubChem CID: 87147990
• Molecular Formula: C27H25ClFN5O4S
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.13
• IUPAC Name: 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole
• SMILES: COC(c1cc(C)on1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)nc1)C2
• InChI: InChI=1S/C27H25ClFN5O4S/c1-17-11-23(32-38-17)26(37-2)27-13-18-14-31-34(21-5-3-20(29)4-6-21)24(18)12-19(27)9-10-33(16-27)39(35,36)22-7-8-25(28)30-15-22/h3-8,11-12,14-15,26H,9-10,13,16H2,1-2H3/t26?,27-/m0/s1
• InChIKey: IIGRQDSKZKNARD-GEVKEYJPSA-N
• XLogP: 4.76
• TPSA: 103.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole?

The IUPAC name of 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole (CID 87147990) is 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole.

What is the SMILES notation for 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole?

The canonical SMILES for 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole is COC(c1cc(C)on1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(Cl)nc1)C2.

What is the InChIKey of 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole?

The InChIKey is IIGRQDSKZKNARD-GEVKEYJPSA-N. The full InChI is InChI=1S/C27H25ClFN5O4S/c1-17-11-23(32-38-17)26(37-2)27-13-18-14-31-34(21-5-3-20(29)4-6-21)24(18)12-19(27)9-10-33(16-27)39(35,36)22-7-8-25(28)30-15-22/h3-8,11-12,14-15,26H,9-10,13,16H2,1-2H3/t26?,27-/m0/s1.

What are the key properties of 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole?

3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole has a molecular weight of 570.05 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-methoxymethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 87147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).