2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid

C30H31FN2O4 — CID 86669844

About 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid

2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid (PubChem CID 86669844) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid
• PubChem CID: 86669844
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid
• SMILES: CC(O)(C(=O)O)c1ccccc1CC[C@@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1
• InChI: InChI=1S/C30H31FN2O4/c1-28(36,27(34)35)25-5-3-2-4-19(25)12-14-29(37)15-13-22-16-26-20(17-30(22,29)21-6-7-21)18-32-33(26)24-10-8-23(31)9-11-24/h2-5,8-11,16,18,21,36-37H,6-7,12-15,17H2,1H3,(H,34,35)/t28?,29-,30-/m1/s1
• InChIKey: ILHOHPLKJIRLKI-GVKMRLRKSA-N
• XLogP: 4.80
• TPSA: 95.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid?

The IUPAC name of 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid (CID 86669844) is 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid.

What is the SMILES notation for 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid?

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

What is the InChIKey of 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid?

The InChIKey is ILHOHPLKJIRLKI-GVKMRLRKSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-28(36,27(34)35)25-5-3-2-4-19(25)12-14-29(37)15-13-22-16-26-20(17-30(22,29)21-6-7-21)18-32-33(26)24-10-8-23(31)9-11-24/h2-5,8-11,16,18,21,36-37H,6-7,12-15,17H2,1H3,(H,34,35)/t28?,29-,30-/m1/s1.

What are the key properties of 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid?

2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid has a molecular weight of 502.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 86669844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).