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

C31H27F5N4O3S2 — CID 142456298

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H27F5N4O3S2/c1-18(2)40(45(42,43)25-11-6-22(33)7-12-25)24-8-3-20-13-26-19(16-38-39(26)23-9-4-21(32)5-10-23)14-30(20,15-24)28(41)29-37-17-27(44-29)31(34,35)36/h4-7,9-13,16-18,24H,3,8,14-15H2,1-2H3/t24-,30-/m0/s1
InChIKeyZALYKHGXOVHROG-NGQVCNFZSA-N
MW662.71 g/mol
LogP7.09
Rot. Bonds7

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 142456298) has the molecular formula C31H27F5N4O3S2 and a molecular weight of 662.71 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID142456298
Molecular FormulaC31H27F5N4O3S2
Molecular Weight662.71 g/mol
Exact Mass662.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H27F5N4O3S2/c1-18(2)40(45(42,43)25-11-6-22(33)7-12-25)24-8-3-20-13-26-19(16-38-39(26)23-9-4-21(32)5-10-23)14-30(20,15-24)28(41)29-37-17-27(44-29)31(34,35)36/h4-7,9-13,16-18,24H,3,8,14-15H2,1-2H3/t24-,30-/m0/s1
InChIKeyZALYKHGXOVHROG-NGQVCNFZSA-N
XLogP7.09
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide (CID 142456298) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZALYKHGXOVHROG-NGQVCNFZSA-N. The full InChI is InChI=1S/C31H27F5N4O3S2/c1-18(2)40(45(42,43)25-11-6-22(33)7-12-25)24-8-3-20-13-26-19(16-38-39(26)23-9-4-21(32)5-10-23)14-30(20,15-24)28(41)29-37-17-27(44-29)31(34,35)36/h4-7,9-13,16-18,24H,3,8,14-15H2,1-2H3/t24-,30-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 662.71 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 142456298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).