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]-N-ethyl-3-methylimidazole-4-sulfonamide

C28H26F4N6O3S2 — CID 142455692

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]-N-ethyl-3-methylimidazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1cncn1C
InChIInChI=1S/C28H26F4N6O3S2/c1-3-37(43(40,41)24-15-33-16-36(24)2)21-7-4-18-10-22-17(13-35-38(22)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-34-14-23(42-26)28(30,31)32/h5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3/t21-,27-/m0/s1
InChIKeySBYSNYAPKDIMAK-IDISGSTGSA-N
MW634.68 g/mol
LogP5.29
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]-N-ethyl-3-methylimidazole-4-sulfonamide

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]-N-ethyl-3-methylimidazole-4-sulfonamide (PubChem CID 142455692) has the molecular formula C28H26F4N6O3S2 and a molecular weight of 634.68 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]-N-ethyl-3-methylimidazole-4-sulfonamide.

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]-N-ethyl-3-methylimidazole-4-sulfonamide
PubChem CID142455692
Molecular FormulaC28H26F4N6O3S2
Molecular Weight634.68 g/mol
Exact Mass634.14
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]-N-ethyl-3-methylimidazole-4-sulfonamide
SMILESCCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1cncn1C
InChIInChI=1S/C28H26F4N6O3S2/c1-3-37(43(40,41)24-15-33-16-36(24)2)21-7-4-18-10-22-17(13-35-38(22)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-34-14-23(42-26)28(30,31)32/h5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3/t21-,27-/m0/s1
InChIKeySBYSNYAPKDIMAK-IDISGSTGSA-N
XLogP5.29
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-N-ethyl-3-methylimidazole-4-sulfonamide?
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]-N-ethyl-3-methylimidazole-4-sulfonamide (CID 142455692) 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]-N-ethyl-3-methylimidazole-4-sulfonamide.
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]-N-ethyl-3-methylimidazole-4-sulfonamide?
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]-N-ethyl-3-methylimidazole-4-sulfonamide is CCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1)S(=O)(=O)c1cncn1C.
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]-N-ethyl-3-methylimidazole-4-sulfonamide?
The InChIKey is SBYSNYAPKDIMAK-IDISGSTGSA-N. The full InChI is InChI=1S/C28H26F4N6O3S2/c1-3-37(43(40,41)24-15-33-16-36(24)2)21-7-4-18-10-22-17(13-35-38(22)20-8-5-19(29)6-9-20)11-27(18,12-21)25(39)26-34-14-23(42-26)28(30,31)32/h5-6,8-10,13-16,21H,3-4,7,11-12H2,1-2H3/t21-,27-/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]-N-ethyl-3-methylimidazole-4-sulfonamide?
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]-N-ethyl-3-methylimidazole-4-sulfonamide has a molecular weight of 634.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]-N-ethyl-3-methylimidazole-4-sulfonamide is sourced from PubChem (CID 142455692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).