[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

C28H25F5N8O2S — CID 163864472

IUPAC[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
SMILESC=S(=O)(c1ncn(C)n1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
InChIInChI=1S/C28H25F5N8O2S/c1-39-15-37-26(38-39)44(2,43)41(14-28(31,32)33)19-4-3-17-9-23-22(36-16-40(23)20-5-6-24(30)35-13-20)12-27(17,11-19)25(42)21-10-18(29)7-8-34-21/h5-10,13,15-16,19H,2-4,11-12,14H2,1H3/t19-,27+,44?/m0/s1
InChIKeyFGBLDQKCTIGPNP-XUFIEENVSA-N
MW632.62 g/mol
LogP3.99
Rot. Bonds7

About [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (PubChem CID 163864472) has the molecular formula C28H25F5N8O2S and a molecular weight of 632.62 g/mol. Its IUPAC name is [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
PubChem CID163864472
Molecular FormulaC28H25F5N8O2S
Molecular Weight632.62 g/mol
Exact Mass632.17
IUPAC Name[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
SMILESC=S(=O)(c1ncn(C)n1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
InChIInChI=1S/C28H25F5N8O2S/c1-39-15-37-26(38-39)44(2,43)41(14-28(31,32)33)19-4-3-17-9-23-22(36-16-40(23)20-5-6-24(30)35-13-20)12-27(17,11-19)25(42)21-10-18(29)7-8-34-21/h5-10,13,15-16,19H,2-4,11-12,14H2,1H3/t19-,27+,44?/m0/s1
InChIKeyFGBLDQKCTIGPNP-XUFIEENVSA-N
XLogP3.99
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (CID 163864472) is [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is C=S(=O)(c1ncn(C)n1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.
What is the InChIKey of [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
The InChIKey is FGBLDQKCTIGPNP-XUFIEENVSA-N. The full InChI is InChI=1S/C28H25F5N8O2S/c1-39-15-37-26(38-39)44(2,43)41(14-28(31,32)33)19-4-3-17-9-23-22(36-16-40(23)20-5-6-24(30)35-13-20)12-27(17,11-19)25(42)21-10-18(29)7-8-34-21/h5-10,13,15-16,19H,2-4,11-12,14H2,1H3/t19-,27+,44?/m0/s1.
What are the key properties of [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?
[(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone has a molecular weight of 632.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S)-1-(6-fluoro-3-pyridinyl)-6-[[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 163864472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).