[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

C23H19F6N3O6S2 — CID 58294488

IUPAC[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C1CCCN(C(=O)c3ccc4ncn(S(=O)(=O)C(F)(F)F)c4c3)[C@H]1C2
InChIInChI=1S/C23H19F6N3O6S2/c1-12-19(38-40(36,37)23(27,28)29)7-5-13-9-17-15(20(12)13)3-2-8-31(17)21(33)14-4-6-16-18(10-14)32(11-30-16)39(34,35)22(24,25)26/h4-7,10-11,15,17H,2-3,8-9H2,1H3/t15?,17-/m0/s1
InChIKeyIBJMHKZGFLBHOF-LWKPJOBUSA-N
MW611.54 g/mol
LogP4.22
Rot. Bonds4

About [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate

[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (PubChem CID 58294488) has the molecular formula C23H19F6N3O6S2 and a molecular weight of 611.54 g/mol. Its IUPAC name is [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
PubChem CID58294488
Molecular FormulaC23H19F6N3O6S2
Molecular Weight611.54 g/mol
Exact Mass611.06
IUPAC Name[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C1CCCN(C(=O)c3ccc4ncn(S(=O)(=O)C(F)(F)F)c4c3)[C@H]1C2
InChIInChI=1S/C23H19F6N3O6S2/c1-12-19(38-40(36,37)23(27,28)29)7-5-13-9-17-15(20(12)13)3-2-8-31(17)21(33)14-4-6-16-18(10-14)32(11-30-16)39(34,35)22(24,25)26/h4-7,10-11,15,17H,2-3,8-9H2,1H3/t15?,17-/m0/s1
InChIKeyIBJMHKZGFLBHOF-LWKPJOBUSA-N
XLogP4.22
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
CID 58294402
[(4aR,9aS)-6-methoxy-5-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294482
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67224244
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 67223557
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
CID 67223888
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770

Frequently Asked Questions

What is the IUPAC name of [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate (CID 58294488) is [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C1CCCN(C(=O)c3ccc4ncn(S(=O)(=O)C(F)(F)F)c4c3)[C@H]1C2.
What is the InChIKey of [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is IBJMHKZGFLBHOF-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H19F6N3O6S2/c1-12-19(38-40(36,37)23(27,28)29)7-5-13-9-17-15(20(12)13)3-2-8-31(17)21(33)14-4-6-16-18(10-14)32(11-30-16)39(34,35)22(24,25)26/h4-7,10-11,15,17H,2-3,8-9H2,1H3/t15?,17-/m0/s1.
What are the key properties of [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate?
[(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 611.54 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-5-methyl-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).