[(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C81H69F12N21O9S3 — CID 158670329

About [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 158670329) has the molecular formula C81H69F12N21O9S3 and a molecular weight of 1804.76 g/mol. Its IUPAC name is [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 158670329
• Molecular Formula: C81H69F12N21O9S3
• Molecular Weight: 1804.76 g/mol
• Exact Mass: 1803.46
• IUPAC Name: [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1.CCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CCn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/3C27H23F4N7O3S/c1-2-37-24(15-33-35-37)42(40,41)36-10-8-18-12-23-17(14-34-38(23)21-5-3-20(28)4-6-21)13-26(18,16-36)25(39)22-11-19(7-9-32-22)27(29,30)31;1-2-37-33-15-24(35-37)42(40,41)36-10-8-18-12-23-17(14-34-38(23)21-5-3-20(28)4-6-21)13-26(18,16-36)25(39)22-11-19(7-9-32-22)27(29,30)31;1-2-36-15-24(34-35-36)42(40,41)37-10-8-18-12-23-17(14-33-38(23)21-5-3-20(28)4-6-21)13-26(18,16-37)25(39)22-11-19(7-9-32-22)27(29,30)31/h3*3-7,9,11-12,14-15H,2,8,10,13,16H2,1H3/t3*26-/m000/s1
• InChIKey: IDWHLEZLFXMBEG-LJHZZRLTSA-N
• XLogP: 11.82
• TPSA: 347.61 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.76
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 158670329) is [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is CCn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1.CCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CCn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.

What is the InChIKey of [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is IDWHLEZLFXMBEG-LJHZZRLTSA-N. The full InChI is InChI=1S/3C27H23F4N7O3S/c1-2-37-24(15-33-35-37)42(40,41)36-10-8-18-12-23-17(14-34-38(23)21-5-3-20(28)4-6-21)13-26(18,16-36)25(39)22-11-19(7-9-32-22)27(29,30)31;1-2-37-33-15-24(35-37)42(40,41)36-10-8-18-12-23-17(14-34-38(23)21-5-3-20(28)4-6-21)13-26(18,16-36)25(39)22-11-19(7-9-32-22)27(29,30)31;1-2-36-15-24(34-35-36)42(40,41)37-10-8-18-12-23-17(14-33-38(23)21-5-3-20(28)4-6-21)13-26(18,16-37)25(39)22-11-19(7-9-32-22)27(29,30)31/h3*3-7,9,11-12,14-15H,2,8,10,13,16H2,1H3/t3*26-/m000/s1.

What are the key properties of [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1804.76 g/mol, XLogP of 11.82, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-6-(1-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(2-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-6-(3-ethyltriazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 158670329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).