[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone

C25H28FN7O3S2 — CID 146227421

IUPAC[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
SMILES[H]/N=C/C(=N\NC(C)C)S(=O)(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H28FN7O3S2/c1-16(2)30-31-23(11-27)38(35,36)32-8-7-18-9-22-17(12-29-33(22)20-5-3-19(26)4-6-20)10-25(18,14-32)24(34)21-13-37-15-28-21/h3-6,11-13,15-16,18,27,30H,7-10,14H2,1-2H3/b27-11+,31-23+
InChIKeyWRYOWNJFWLCTTD-GCAFSEQRSA-N
MW557.68 g/mol
LogP3.05
Rot. Bonds7

About [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone

[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 146227421) has the molecular formula C25H28FN7O3S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID146227421
Molecular FormulaC25H28FN7O3S2
Molecular Weight557.68 g/mol
Exact Mass557.17
IUPAC Name[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
SMILES[H]/N=C/C(=N\NC(C)C)S(=O)(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1
InChIInChI=1S/C25H28FN7O3S2/c1-16(2)30-31-23(11-27)38(35,36)32-8-7-18-9-22-17(12-29-33(22)20-5-3-19(26)4-6-20)10-25(18,14-32)24(34)21-13-37-15-28-21/h3-6,11-13,15-16,18,27,30H,7-10,14H2,1-2H3/b27-11+,31-23+
InChIKeyWRYOWNJFWLCTTD-GCAFSEQRSA-N
XLogP3.05
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 123630765
[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 118092354
[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123243329
[(4aR,8aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139369327
methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092363
methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092338
[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123804202
tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 118092370
6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
CID 118097395
[1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfinyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 139334047
tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate
CID 155642339
(4aR)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carbaldehyde
CID 146227398

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone (CID 146227421) is [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone is [H]/N=C/C(=N\NC(C)C)S(=O)(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2cscn2)C1.
What is the InChIKey of [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is WRYOWNJFWLCTTD-GCAFSEQRSA-N. The full InChI is InChI=1S/C25H28FN7O3S2/c1-16(2)30-31-23(11-27)38(35,36)32-8-7-18-9-22-17(12-29-33(22)20-5-3-19(26)4-6-20)10-25(18,14-32)24(34)21-13-37-15-28-21/h3-6,11-13,15-16,18,27,30H,7-10,14H2,1-2H3/b27-11+,31-23+.
What are the key properties of [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone?
[1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 557.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-6-[(E)-C-methanimidoyl-N-(propan-2-ylamino)carbonimidoyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 146227421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).