(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

C30H31FN2O3S — CID 52934497

About (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (PubChem CID 52934497) has the molecular formula C30H31FN2O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.

Molecular Properties

• Compound Name: (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
• PubChem CID: 52934497
• Molecular Formula: C30H31FN2O3S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.20
• IUPAC Name: (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
• SMILES: O=S(=O)(c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1)C1CC1
• InChI: InChI=1S/C30H31FN2O3S/c31-24-7-9-25(10-8-24)33-27-17-23-14-16-29(34,30(23,22-5-6-22)18-21(27)19-32-33)15-13-20-3-1-2-4-28(20)37(35,36)26-11-12-26/h1-4,7-10,17,19,22,26,34H,5-6,11-16,18H2/t29-,30+/m0/s1
• InChIKey: CLLRFSXNBFHMQJ-XZWHSSHBSA-N
• XLogP: 5.44
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?

The IUPAC name of (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol (CID 52934497) is (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol.

What is the SMILES notation for (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?

The canonical SMILES for (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is O=S(=O)(c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1)C1CC1.

What is the InChIKey of (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?

The InChIKey is CLLRFSXNBFHMQJ-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H31FN2O3S/c31-24-7-9-25(10-8-24)33-27-17-23-14-16-29(34,30(23,22-5-6-22)18-21(27)19-32-33)15-13-20-3-1-2-4-28(20)37(35,36)26-11-12-26/h1-4,7-10,17,19,22,26,34H,5-6,11-16,18H2/t29-,30+/m0/s1.

What are the key properties of (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol?

(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol has a molecular weight of 518.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol is sourced from PubChem (CID 52934497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).