[(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

C95H92ClF7N18O6S3 — CID 158648526

About [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone

[(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (PubChem CID 158648526) has the molecular formula C95H92ClF7N18O6S3 and a molecular weight of 1846.54 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
• PubChem CID: 158648526
• Molecular Formula: C95H92ClF7N18O6S3
• Molecular Weight: 1846.54 g/mol
• Exact Mass: 1844.62
• IUPAC Name: [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cn(C)cn1)N(C1CCC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/C33H32F4N6O2S.C31H30ClFN6O2S.C31H30F2N6O2S/c1-41-19-30(39-20-41)46(2,45)43(26-4-3-5-26)27-9-6-22-15-29-21(18-40-42(29)25-10-7-24(34)8-11-25)16-32(22,17-27)31(44)28-14-23(12-13-38-28)33(35,36)37;1-37-14-12-29(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(19-35-38(28)24-7-4-23(33)5-8-24)17-31(21,18-26)30(40)27-16-22(32)11-13-34-27;1-37-14-12-29(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(19-35-38(28)24-7-4-22(32)5-8-24)17-31(21,18-26)30(40)27-16-23(33)11-13-34-27/h7-8,10-15,18-20,26-27H,2-6,9,16-17H2,1H3;2*4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3/t27-,32-,46?;2*26-,31-,42?/m000/s1
• InChIKey: IBGPRSQYIIWFAH-JCGAYFLTSA-N
• XLogP: 16.17
• TPSA: 257.73 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.54
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone (CID 158648526) is [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cn(C)cn1)N(C1CCC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.

What is the InChIKey of [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

The InChIKey is IBGPRSQYIIWFAH-JCGAYFLTSA-N. The full InChI is InChI=1S/C33H32F4N6O2S.C31H30ClFN6O2S.C31H30F2N6O2S/c1-41-19-30(39-20-41)46(2,45)43(26-4-3-5-26)27-9-6-22-15-29-21(18-40-42(29)25-10-7-24(34)8-11-25)16-32(22,17-27)31(44)28-14-23(12-13-38-28)33(35,36)37;1-37-14-12-29(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(19-35-38(28)24-7-4-23(33)5-8-24)17-31(21,18-26)30(40)27-16-22(32)11-13-34-27;1-37-14-12-29(36-37)42(2,41)39(25-9-10-25)26-6-3-21-15-28-20(19-35-38(28)24-7-4-22(32)5-8-24)17-31(21,18-26)30(40)27-16-23(33)11-13-34-27/h7-8,10-15,18-20,26-27H,2-6,9,16-17H2,1H3;2*4-5,7-8,11-16,19,25-26H,2-3,6,9-10,17-18H2,1H3/t27-,32-,46?;2*26-,31-,42?/m000/s1.

What are the key properties of [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone?

[(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone has a molecular weight of 1846.54 g/mol, XLogP of 16.17, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[cyclobutyl-[methylidene-(1-methylimidazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-6-[cyclopropyl-[methylidene-(1-methylpyrazol-3-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-[cyclopropyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 158648526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).