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

C30H29F2N7O2S — CID 163699713

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

[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (PubChem CID 163699713) has the molecular formula C30H29F2N7O2S and a molecular weight of 589.67 g/mol. Its IUPAC name is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
• PubChem CID: 163699713
• Molecular Formula: C30H29F2N7O2S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.21
• IUPAC Name: [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(nnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1
• InChI: InChI=1S/C30H29F2N7O2S/c1-37-18-25(17-34-37)42(2,41)39(23-9-10-23)24-6-3-19-13-28-27(35-36-38(28)22-7-4-20(31)5-8-22)16-30(19,15-24)29(40)26-14-21(32)11-12-33-26/h4-5,7-8,11-14,17-18,23-24H,2-3,6,9-10,15-16H2,1H3/t24-,30+,42?/m0/s1
• InChIKey: PBUILUBKVVDIAV-FHUITLFOSA-N
• XLogP: 4.19
• TPSA: 98.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The IUPAC name of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (CID 163699713) is [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

What is the SMILES notation for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The canonical SMILES for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is C=S(=O)(c1cnn(C)c1)N(C1CC1)[C@H]1CCC2=Cc3c(nnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.

What is the InChIKey of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The InChIKey is PBUILUBKVVDIAV-FHUITLFOSA-N. The full InChI is InChI=1S/C30H29F2N7O2S/c1-37-18-25(17-34-37)42(2,41)39(23-9-10-23)24-6-3-19-13-28-27(35-36-38(28)22-7-4-20(31)5-8-22)16-30(19,15-24)29(40)26-14-21(32)11-12-33-26/h4-5,7-8,11-14,17-18,23-24H,2-3,6,9-10,15-16H2,1H3/t24-,30+,42?/m0/s1.

What are the key properties of [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

[(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone has a molecular weight of 589.67 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]benzotriazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 163699713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).