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

C30H31FN8O2S — CID 163765663

IUPAC[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESC=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(C)ccn2)C1
InChIInChI=1S/C30H31FN8O2S/c1-19-10-11-32-24(12-19)28(40)30-14-22(39(21-6-7-21)42(3,41)29-35-17-37(2)36-29)5-4-20(30)13-26-25(15-30)34-18-38(26)23-8-9-27(31)33-16-23/h8-13,16-18,21-22H,3-7,14-15H2,1-2H3/t22-,30+,42?/m0/s1
InChIKeyWBTGKMCCCRBCLV-KXDVPJTISA-N
MW586.70 g/mol
LogP3.75
Rot. Bonds7

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

[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 163765663) has the molecular formula C30H31FN8O2S and a molecular weight of 586.70 g/mol. Its IUPAC name is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
PubChem CID163765663
Molecular FormulaC30H31FN8O2S
Molecular Weight586.70 g/mol
Exact Mass586.23
IUPAC Name[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESC=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(C)ccn2)C1
InChIInChI=1S/C30H31FN8O2S/c1-19-10-11-32-24(12-19)28(40)30-14-22(39(21-6-7-21)42(3,41)29-35-17-37(2)36-29)5-4-20(30)13-26-25(15-30)34-18-38(26)23-8-9-27(31)33-16-23/h8-13,16-18,21-22H,3-7,14-15H2,1-2H3/t22-,30+,42?/m0/s1
InChIKeyWBTGKMCCCRBCLV-KXDVPJTISA-N
XLogP3.75
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 53.75
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)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 163765663) is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is C=S(=O)(c1ncn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(ncn3-c3ccc(F)nc3)C[C@]2(C(=O)c2cc(C)ccn2)C1.
What is the InChIKey of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is WBTGKMCCCRBCLV-KXDVPJTISA-N. The full InChI is InChI=1S/C30H31FN8O2S/c1-19-10-11-32-24(12-19)28(40)30-14-22(39(21-6-7-21)42(3,41)29-35-17-37(2)36-29)5-4-20(30)13-26-25(15-30)34-18-38(26)23-8-9-27(31)33-16-23/h8-13,16-18,21-22H,3-7,14-15H2,1-2H3/t22-,30+,42?/m0/s1.
What are the key properties of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone?
[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 586.70 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methyl-1,2,4-triazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(6-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazol-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 163765663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).