[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone

C88H76F3N9O9S4 — CID 158261775

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)cc1
InChIInChI=1S/2C30H26FN3O3S.C28H24FN3O3S2/c2*1-20-5-12-25(13-6-20)38(36,37)26-14-7-22-16-28-21(19-33-34(28)24-10-8-23(31)9-11-24)17-30(22,18-26)29(35)27-4-2-3-15-32-27;1-18-2-9-23(10-3-18)37(34,35)24-11-4-20-14-25-19(17-31-32(25)22-7-5-21(29)6-8-22)15-28(20,16-24)26(33)27-30-12-13-36-27/h2*2-6,8-13,15-16,19,26H,7,14,17-18H2,1H3;2-3,5-10,12-14,17,24H,4,11,15-16H2,1H3/t26-,30+;26-,30-;24-,28-/m100/s1
InChIKeyGHYLUGSBIUYAII-OVSQTGJSSA-N
MW1588.89 g/mol
LogP16.71
Rot. Bonds15

About [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 158261775) has the molecular formula C88H76F3N9O9S4 and a molecular weight of 1588.89 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID158261775
Molecular FormulaC88H76F3N9O9S4
Molecular Weight1588.89 g/mol
Exact Mass1587.46
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)cc1
InChIInChI=1S/2C30H26FN3O3S.C28H24FN3O3S2/c2*1-20-5-12-25(13-6-20)38(36,37)26-14-7-22-16-28-21(19-33-34(28)24-10-8-23(31)9-11-24)17-30(22,18-26)29(35)27-4-2-3-15-32-27;1-18-2-9-23(10-3-18)37(34,35)24-11-4-20-14-25-19(17-31-32(25)22-7-5-21(29)6-8-22)15-28(20,16-24)26(33)27-30-12-13-36-27/h2*2-6,8-13,15-16,19,26H,7,14,17-18H2,1H3;2-3,5-10,12-14,17,24H,4,11,15-16H2,1H3/t26-,30+;26-,30-;24-,28-/m100/s1
InChIKeyGHYLUGSBIUYAII-OVSQTGJSSA-N
XLogP16.71
TPSA245.76 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.89
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone 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

[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-pyridin-2-ylmethanone
CID 163604878
[(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone
CID 161353103
[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 142455652
[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methoxy-2-pyridinyl)methanone
CID 142455775
[(4aS,6R)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158455572
(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 148517392
[(4aS,6S)-6-[(3,4-difluorophenyl)-dihydroxy-λ4-sulfanyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 142455486
[(4aS,6S)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfinyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;hydrate
CID 142455882
[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 142456281
[(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72548922
N-[(4aS,6S)-4a-acetyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide
CID 158937377
[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 142455588

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 158261775) is [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is Cc1ccc(S(=O)(=O)[C@@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)cc1.Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)cc1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is GHYLUGSBIUYAII-OVSQTGJSSA-N. The full InChI is InChI=1S/2C30H26FN3O3S.C28H24FN3O3S2/c2*1-20-5-12-25(13-6-20)38(36,37)26-14-7-22-16-28-21(19-33-34(28)24-10-8-23(31)9-11-24)17-30(22,18-26)29(35)27-4-2-3-15-32-27;1-18-2-9-23(10-3-18)37(34,35)24-11-4-20-14-25-19(17-31-32(25)22-7-5-21(29)6-8-22)15-28(20,16-24)26(33)27-30-12-13-36-27/h2*2-6,8-13,15-16,19,26H,7,14,17-18H2,1H3;2-3,5-10,12-14,17,24H,4,11,15-16H2,1H3/t26-,30+;26-,30-;24-,28-/m100/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 1588.89 g/mol, XLogP of 16.71, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6R)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 158261775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).