[(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone

C87H75F3N12O9S3 — CID 161353103

About [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone (PubChem CID 161353103) has the molecular formula C87H75F3N12O9S3 and a molecular weight of 1585.83 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone
• PubChem CID: 161353103
• Molecular Formula: C87H75F3N12O9S3
• Molecular Weight: 1585.83 g/mol
• Exact Mass: 1584.49
• IUPAC Name: [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone
• SMILES: Cc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)nc1.Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)c1.Cc1ccnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1
• InChI: InChI=1S/3C29H25FN4O3S/c1-19-5-12-25(32-17-19)28(35)29-15-20-18-33-34(23-9-7-22(30)8-10-23)26(20)14-21(29)6-11-24(16-29)38(36,37)27-4-2-3-13-31-27;1-19-11-13-31-25(14-19)28(35)29-16-20-18-33-34(23-8-6-22(30)7-9-23)26(20)15-21(29)5-10-24(17-29)38(36,37)27-4-2-3-12-32-27;1-19-11-13-32-27(14-19)38(36,37)24-10-5-21-15-26-20(18-33-34(26)23-8-6-22(30)7-9-23)16-29(21,17-24)28(35)25-4-2-3-12-31-25/h2-5,7-10,12-14,17-18,24H,6,11,15-16H2,1H3;2*2-4,6-9,11-15,18,24H,5,10,16-17H2,1H3/t3*24-,29-/m000/s1
• InChIKey: VOEISRSKCFJMQL-DUDPZCHDSA-N
• XLogP: 14.84
• TPSA: 284.43 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.83
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone?

The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone (CID 161353103) is [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone is Cc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)nc1.Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](S(=O)(=O)c2ccccn2)C3)c1.Cc1ccnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)c1.

What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone?

The InChIKey is VOEISRSKCFJMQL-DUDPZCHDSA-N. The full InChI is InChI=1S/3C29H25FN4O3S/c1-19-5-12-25(32-17-19)28(35)29-15-20-18-33-34(23-9-7-22(30)8-10-23)26(20)14-21(29)6-11-24(16-29)38(36,37)27-4-2-3-13-31-27;1-19-11-13-31-25(14-19)28(35)29-16-20-18-33-34(23-8-6-22(30)7-9-23)26(20)15-21(29)5-10-24(17-29)38(36,37)27-4-2-3-12-32-27;1-19-11-13-32-27(14-19)38(36,37)24-10-5-21-15-26-20(18-33-34(26)23-8-6-22(30)7-9-23)16-29(21,17-24)28(35)25-4-2-3-12-31-25/h2-5,7-10,12-14,17-18,24H,6,11,15-16H2,1H3;2*2-4,6-9,11-15,18,24H,5,10,16-17H2,1H3/t3*24-,29-/m000/s1.

What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone?

[(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone has a molecular weight of 1585.83 g/mol, XLogP of 14.84, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-1-(4-fluorophenyl)-6-[(4-methyl-2-pyridinyl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 161353103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).