[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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

C94H87Cl3F9N17O6S4 — CID 158190837

About [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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

[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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 (PubChem CID 158190837) has the molecular formula C94H87Cl3F9N17O6S4 and a molecular weight of 1956.45 g/mol. Its IUPAC name is [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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.

Molecular Properties

• Compound Name: [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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
• PubChem CID: 158190837
• Molecular Formula: C94H87Cl3F9N17O6S4
• Molecular Weight: 1956.45 g/mol
• Exact Mass: 1953.48
• IUPAC Name: [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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
• SMILES: C=S(=O)(c1ccc(Cl)nc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1ccc(Cl)nc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1
• InChI: InChI=1S/C32H30Cl2FN5O2S.C32H30ClF2N5O2S.C30H27F6N7O2S2/c1-20(2)40(43(3,42)27-10-11-30(34)37-19-27)26-7-4-22-14-29-21(18-38-39(29)25-8-5-24(35)6-9-25)16-32(22,17-26)31(41)28-15-23(33)12-13-36-28;1-20(2)40(43(3,42)27-10-11-30(33)37-19-27)26-7-4-22-14-29-21(18-38-39(29)25-8-5-23(34)6-9-25)16-32(22,17-26)31(41)28-15-24(35)12-13-36-28;1-41-16-38-27(40-41)47(2,45)43(22-12-29(32,33)13-22)21-6-3-18-9-23-17(14-39-42(23)20-7-4-19(31)5-8-20)10-28(18,11-21)25(44)26-37-15-24(46-26)30(34,35)36/h2*5-6,8-15,18-20,26H,3-4,7,16-17H2,1-2H3;4-5,7-9,14-16,21-22H,2-3,6,10-13H2,1H3/t2*26-,32-,43?;21-,28-,47?/m000/s1
• InChIKey: FZSQICRUAZVIGQ-PXRKBRNLSA-N
• XLogP: 18.99
• TPSA: 260.76 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.45
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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?

The IUPAC name of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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 (CID 158190837) is [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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.

What is the SMILES notation for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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?

The canonical SMILES for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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 is C=S(=O)(c1ccc(Cl)nc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1ccc(Cl)nc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1ncn(C)n1)N(C1CC(F)(F)C1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.

What is the InChIKey of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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?

The InChIKey is FZSQICRUAZVIGQ-PXRKBRNLSA-N. The full InChI is InChI=1S/C32H30Cl2FN5O2S.C32H30ClF2N5O2S.C30H27F6N7O2S2/c1-20(2)40(43(3,42)27-10-11-30(34)37-19-27)26-7-4-22-14-29-21(18-38-39(29)25-8-5-24(35)6-9-25)16-32(22,17-26)31(41)28-15-23(33)12-13-36-28;1-20(2)40(43(3,42)27-10-11-30(33)37-19-27)26-7-4-22-14-29-21(18-38-39(29)25-8-5-23(34)6-9-25)16-32(22,17-26)31(41)28-15-24(35)12-13-36-28;1-41-16-38-27(40-41)47(2,45)43(22-12-29(32,33)13-22)21-6-3-18-9-23-17(14-39-42(23)20-7-4-19(31)5-8-20)10-28(18,11-21)25(44)26-37-15-24(46-26)30(34,35)36/h2*5-6,8-15,18-20,26H,3-4,7,16-17H2,1-2H3;4-5,7-9,14-16,21-22H,2-3,6,10-13H2,1H3/t2*26-,32-,43?;21-,28-,47?/m000/s1.

What are the key properties of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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?

[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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 has a molecular weight of 1956.45 g/mol, XLogP of 18.99, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methyl-1,2,4-triazol-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 is sourced from PubChem (CID 158190837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).