[(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone

C30H29ClF2N6O2S — CID 163589272

About [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone

[(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone (PubChem CID 163589272) has the molecular formula C30H29ClF2N6O2S and a molecular weight of 611.12 g/mol. Its IUPAC name is [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone
• PubChem CID: 163589272
• Molecular Formula: C30H29ClF2N6O2S
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.17
• IUPAC Name: [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1cnn(C)c1)N(CCF)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1
• InChI: InChI=1S/C30H29ClF2N6O2S/c1-37-19-26(18-35-37)42(2,41)38(12-10-32)25-6-3-21-13-28-20(17-36-39(28)24-7-4-23(33)5-8-24)15-30(21,16-25)29(40)27-14-22(31)9-11-34-27/h4-5,7-9,11,13-14,17-19,25H,2-3,6,10,12,15-16H2,1H3/t25-,30-,42?/m0/s1
• InChIKey: GDXAYWUUPYZSMN-BDVDBDEHSA-N
• XLogP: 5.12
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone (CID 163589272) is [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone.

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

The canonical SMILES for [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone is C=S(=O)(c1cnn(C)c1)N(CCF)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.

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

The InChIKey is GDXAYWUUPYZSMN-BDVDBDEHSA-N. The full InChI is InChI=1S/C30H29ClF2N6O2S/c1-37-19-26(18-35-37)42(2,41)38(12-10-32)25-6-3-21-13-28-20(17-36-39(28)24-7-4-23(33)5-8-24)15-30(21,16-25)29(40)27-14-22(31)9-11-34-27/h4-5,7-9,11,13-14,17-19,25H,2-3,6,10,12,15-16H2,1H3/t25-,30-,42?/m0/s1.

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

[(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone has a molecular weight of 611.12 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[2-fluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 163589272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).