N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide

C30H23F7N4O2S2 — CID 142455405

IUPACN-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
SMILESO=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(CC(F)F)S(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C30H23F7N4O2S2/c31-19-2-7-21(8-3-19)41-24-11-18-1-6-22(40(16-26(33)34)45(43)23-9-4-20(32)5-10-23)13-29(18,12-17(24)14-39-41)27(42)28-38-15-25(44-28)30(35,36)37/h2-5,7-11,14-15,22,26H,1,6,12-13,16H2
InChIKeyRBWMIYVJCHGBQW-UHFFFAOYSA-N
MW668.66 g/mol
LogP7.28
Rot. Bonds8

About N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide

N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide (PubChem CID 142455405) has the molecular formula C30H23F7N4O2S2 and a molecular weight of 668.66 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
PubChem CID142455405
Molecular FormulaC30H23F7N4O2S2
Molecular Weight668.66 g/mol
Exact Mass668.12
IUPAC NameN-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide
SMILESO=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(CC(F)F)S(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C30H23F7N4O2S2/c31-19-2-7-21(8-3-19)41-24-11-18-1-6-22(40(16-26(33)34)45(43)23-9-4-20(32)5-10-23)13-29(18,12-17(24)14-39-41)27(42)28-38-15-25(44-28)30(35,36)37/h2-5,7-11,14-15,22,26H,1,6,12-13,16H2
InChIKeyRBWMIYVJCHGBQW-UHFFFAOYSA-N
XLogP7.28
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548212
(R)-(1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-4-yl)methanone
CID 72550951
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 73051786
(R)-(1-(4-fluorophenyl)-6-((3-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 86710000
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
CID 89954179
[(4aR)-6-(3,4-dichlorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954608
[(4aR)-6-(3,4-dichlorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 89954759
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954841
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1,3-thiazol-5-yl)methanone
CID 89955037
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-1,3-thiazol-2-yl)methanone
CID 89954366
[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 72547742
(R)-(6-((6-chloropyridin-3-yl)sulfonyl)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinolin-4a-yl)(thiazol-2-yl)methanone
CID 72548208

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide (CID 142455405) is N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide is O=C(c1ncc(C(F)(F)F)s1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC(N(CC(F)F)S(=O)c1ccc(F)cc1)C2.
What is the InChIKey of N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
The InChIKey is RBWMIYVJCHGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F7N4O2S2/c31-19-2-7-21(8-3-19)41-24-11-18-1-6-22(40(16-26(33)34)45(43)23-9-4-20(32)5-10-23)13-29(18,12-17(24)14-39-41)27(42)28-38-15-25(44-28)30(35,36)37/h2-5,7-11,14-15,22,26H,1,6,12-13,16H2.
What are the key properties of N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide?
N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide has a molecular weight of 668.66 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzenesulfinamide is sourced from PubChem (CID 142455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).