[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C93H87F12N17O7S4 — CID 158623534

About [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 158623534) has the molecular formula C93H87F12N17O7S4 and a molecular weight of 1911.07 g/mol. Its IUPAC name is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 158623534
• Molecular Formula: C93H87F12N17O7S4
• Molecular Weight: 1911.07 g/mol
• Exact Mass: 1909.57
• IUPAC Name: [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C=S(=O)(c1ccn(C)n1)N(C1COC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.Cn1ccc(S(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1
• InChI: InChI=1S/C32H30F4N6O3S.C32H29F4N5O2S.C29H28F4N6O2S2/c1-40-12-10-29(39-40)46(2,44)42(26-18-45-19-26)25-6-3-21-14-28-20(17-38-41(28)24-7-4-23(33)5-8-24)15-31(21,16-25)30(43)27-13-22(9-11-37-27)32(34,35)36;1-39-13-11-27(19-39)44(43)41(25-8-9-25)26-5-2-21-15-29-20(18-38-40(29)24-6-3-23(33)4-7-24)16-31(21,17-26)30(42)28-14-22(10-12-37-28)32(34,35)36;1-4-38(43(3,41)25-11-12-37(2)36-25)22-8-5-19-13-23-18(16-35-39(23)21-9-6-20(30)7-10-21)14-28(19,15-22)26(40)27-34-17-24(42-27)29(31,32)33/h4-5,7-14,17,25-26H,2-3,6,15-16,18-19H2,1H3;3-4,6-7,10-15,18-19,25-26H,2,5,8-9,16-17H2,1H3;6-7,9-13,16-17,22H,3-5,8,14-15H2,1-2H3/t25-,31-,46?;26-,31-,44?;22-,28-,43?/m000/s1
• InChIKey: HYHJKTNGSVKVCQ-LSAOTVKCSA-N
• XLogP: 16.82
• TPSA: 254.07 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.07
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 158623534) is [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1ccn(C)n1)N(C1COC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(CC)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.Cn1ccc(S(=O)N(C2CC2)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1.

What is the InChIKey of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is HYHJKTNGSVKVCQ-LSAOTVKCSA-N. The full InChI is InChI=1S/C32H30F4N6O3S.C32H29F4N5O2S.C29H28F4N6O2S2/c1-40-12-10-29(39-40)46(2,44)42(26-18-45-19-26)25-6-3-21-14-28-20(17-38-41(28)24-7-4-23(33)5-8-24)15-31(21,16-25)30(43)27-13-22(9-11-37-27)32(34,35)36;1-39-13-11-27(19-39)44(43)41(25-8-9-25)26-5-2-21-15-29-20(18-38-40(29)24-6-3-23(33)4-7-24)16-31(21,17-26)30(42)28-14-22(10-12-37-28)32(34,35)36;1-4-38(43(3,41)25-11-12-37(2)36-25)22-8-5-19-13-23-18(16-35-39(23)21-9-6-20(30)7-10-21)14-28(19,15-22)26(40)27-34-17-24(42-27)29(31,32)33/h4-5,7-14,17,25-26H,2-3,6,15-16,18-19H2,1H3;3-4,6-7,10-15,18-19,25-26H,2,5,8-9,16-17H2,1H3;6-7,9-13,16-17,22H,3-5,8,14-15H2,1-2H3/t25-,31-,46?;26-,31-,44?;22-,28-,43?/m000/s1.

What are the key properties of [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1911.07 g/mol, XLogP of 16.82, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[ethyl-[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfinamide;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 158623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).