4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one

C32H32F3N3O4 — CID 159622719

About 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one

4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one (PubChem CID 159622719) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
• PubChem CID: 159622719
• Molecular Formula: C32H32F3N3O4
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
• SMILES: COCCCC(=O)c1ccc2nn(C[C@H]3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)cc2c1C
• InChI: InChI=1S/C32H32F3N3O4/c1-21-27(30(39)4-3-17-41-2)13-14-29-28(21)20-38(36-29)19-22-15-16-37(18-22)31(40)23-5-9-25(10-6-23)42-26-11-7-24(8-12-26)32(33,34)35/h5-14,20,22H,3-4,15-19H2,1-2H3/t22-/m0/s1
• InChIKey: MOCBKDRLXJVEBE-QFIPXVFZSA-N
• XLogP: 6.93
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one?

The IUPAC name of 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one (CID 159622719) is 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one.

What is the SMILES notation for 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one?

The canonical SMILES for 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one is COCCCC(=O)c1ccc2nn(C[C@H]3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)C3)cc2c1C.

What is the InChIKey of 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one?

The InChIKey is MOCBKDRLXJVEBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-21-27(30(39)4-3-17-41-2)13-14-29-28(21)20-38(36-29)19-22-15-16-37(18-22)31(40)23-5-9-25(10-6-23)42-26-11-7-24(8-12-26)32(33,34)35/h5-14,20,22H,3-4,15-19H2,1-2H3/t22-/m0/s1.

What are the key properties of 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one?

4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one has a molecular weight of 579.62 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one is sourced from PubChem (CID 159622719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).