methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate

C31H32FN3O4 — CID 24945306

About methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate

methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate (PubChem CID 24945306) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 24945306
• Molecular Formula: C31H32FN3O4
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.24
• IUPAC Name: methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)c2ccccc2CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)CC1
• InChI: InChI=1S/C31H32FN3O4/c1-29-18-21-19-33-35(24-9-7-23(32)8-10-24)26(21)17-22(29)12-14-31(29,38)13-11-20-5-3-4-6-25(20)27(36)34-30(15-16-30)28(37)39-2/h3-10,17,19,38H,11-16,18H2,1-2H3,(H,34,36)/t29-,31-/m0/s1
• InChIKey: PJDIMEUVGRCIJC-SMCANUKXSA-N
• XLogP: 4.55
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate (CID 24945306) is methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccc2CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)CC1.

What is the InChIKey of methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate?

The InChIKey is PJDIMEUVGRCIJC-SMCANUKXSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-29-18-21-19-33-35(24-9-7-23(32)8-10-24)26(21)17-22(29)12-14-31(29,38)13-11-20-5-3-4-6-25(20)27(36)34-30(15-16-30)28(37)39-2/h3-10,17,19,38H,11-16,18H2,1-2H3,(H,34,36)/t29-,31-/m0/s1.

What are the key properties of methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate?

methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 24945306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).