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

C28H26F4N6O2S2 — CID 142455384

IUPACN-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide
SMILESCCN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2nc(C(F)(F)F)cs2)C1)S(=O)c1ccn(C)n1
InChIInChI=1S/C28H26F4N6O2S2/c1-3-37(42(40)24-10-11-36(2)35-24)21-7-4-18-12-22-17(15-33-38(22)20-8-5-19(29)6-9-20)13-27(18,14-21)25(39)26-34-23(16-41-26)28(30,31)32/h5-6,8-12,15-16,21H,3-4,7,13-14H2,1-2H3
InChIKeyJFSJOQIKXONDCS-UHFFFAOYSA-N
MW618.68 g/mol
LogP5.63
Rot. Bonds7

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

N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide (PubChem CID 142455384) has the molecular formula C28H26F4N6O2S2 and a molecular weight of 618.68 g/mol. Its IUPAC name is N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide.

Molecular Properties

Compound NameN-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide
PubChem CID142455384
Molecular FormulaC28H26F4N6O2S2
Molecular Weight618.68 g/mol
Exact Mass618.15
IUPAC NameN-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide
SMILESCCN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2nc(C(F)(F)F)cs2)C1)S(=O)c1ccn(C)n1
InChIInChI=1S/C28H26F4N6O2S2/c1-3-37(42(40)24-10-11-36(2)35-24)21-7-4-18-12-22-17(15-33-38(22)20-8-5-19(29)6-9-20)13-27(18,14-21)25(39)26-34-23(16-41-26)28(30,31)32/h5-6,8-12,15-16,21H,3-4,7,13-14H2,1-2H3
InChIKeyJFSJOQIKXONDCS-UHFFFAOYSA-N
XLogP5.63
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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)-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
[(4aR)-1-(4-fluorophenyl)-6-(3-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548923
[(4aR)-1-(4-fluorophenyl)-6-(oxolan-2-ylmethylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 72548924

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?
The IUPAC name of N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide (CID 142455384) is N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide.
What is the SMILES notation for N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?
The canonical SMILES for N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide is CCN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2nc(C(F)(F)F)cs2)C1)S(=O)c1ccn(C)n1.
What is the InChIKey of N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?
The InChIKey is JFSJOQIKXONDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O2S2/c1-3-37(42(40)24-10-11-36(2)35-24)21-7-4-18-12-22-17(15-33-38(22)20-8-5-19(29)6-9-20)13-27(18,14-21)25(39)26-34-23(16-41-26)28(30,31)32/h5-6,8-12,15-16,21H,3-4,7,13-14H2,1-2H3.
What are the key properties of N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide?
N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide has a molecular weight of 618.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-methylpyrazole-3-sulfinamide is sourced from PubChem (CID 142455384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).