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

C85H79ClF3N13O9S3 — CID 159287848

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

[(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone (PubChem CID 159287848) has the molecular formula C85H79ClF3N13O9S3 and a molecular weight of 1615.30 g/mol. Its IUPAC name is [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone
• PubChem CID: 159287848
• Molecular Formula: C85H79ClF3N13O9S3
• Molecular Weight: 1615.30 g/mol
• Exact Mass: 1613.49
• IUPAC Name: [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone
• SMILES: CCn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cn1.O=C(c1ccc(Cl)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccccn1)C2.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2
• InChI: InChI=1S/C29H28FN5O3S.C28H22ClFN4O3S.C28H29FN4O3S/c1-3-34-18-25(17-32-34)39(37,38)24-9-4-21-13-27-20(16-33-35(27)23-7-5-22(30)6-8-23)14-29(21,15-24)28(36)26-12-19(2)10-11-31-26;29-20-5-11-24(32-17-20)27(35)28-14-18-16-33-34(22-8-6-21(30)7-9-22)25(18)13-19(28)4-10-23(15-28)38(36,37)26-3-1-2-12-31-26;29-22-8-10-23(11-9-22)33-26-16-21-7-12-24(37(35,36)32-14-4-1-5-15-32)18-28(21,17-20(26)19-31-33)27(34)25-6-2-3-13-30-25/h5-8,10-13,16-18,24H,3-4,9,14-15H2,1-2H3;1-3,5-9,11-13,16-17,23H,4,10,14-15H2;2-3,6,8-11,13,16,19,24H,1,4-5,7,12,14-15,17-18H2/t24-,29-;23-,28-;24-,28-/m000/s1
• InChIKey: KZSUQTGSPQGSPO-YUTGSFONSA-N
• XLogP: 14.64
• TPSA: 279.71 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.30
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone (CID 159287848) is [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone.

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

The canonical SMILES for [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone is CCn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C)ccn3)C2)cn1.O=C(c1ccc(Cl)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)c1ccccn1)C2.O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2.

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

The InChIKey is KZSUQTGSPQGSPO-YUTGSFONSA-N. The full InChI is InChI=1S/C29H28FN5O3S.C28H22ClFN4O3S.C28H29FN4O3S/c1-3-34-18-25(17-32-34)39(37,38)24-9-4-21-13-27-20(16-33-35(27)23-7-5-22(30)6-8-23)14-29(21,15-24)28(36)26-12-19(2)10-11-31-26;29-20-5-11-24(32-17-20)27(35)28-14-18-16-33-34(22-8-6-21(30)7-9-22)25(18)13-19(28)4-10-23(15-28)38(36,37)26-3-1-2-12-31-26;29-22-8-10-23(11-9-22)33-26-16-21-7-12-24(37(35,36)32-14-4-1-5-15-32)18-28(21,17-20(26)19-31-33)27(34)25-6-2-3-13-30-25/h5-8,10-13,16-18,24H,3-4,9,14-15H2,1-2H3;1-3,5-9,11-13,16-17,23H,4,10,14-15H2;2-3,6,8-11,13,16,19,24H,1,4-5,7,12,14-15,17-18H2/t24-,29-;23-,28-;24-,28-/m000/s1.

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

[(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone has a molecular weight of 1615.30 g/mol, XLogP of 14.64, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-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]-(5-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 159287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).