[4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

C32H31F3N6O4 — CID 134248988

About [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate

[4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (PubChem CID 134248988) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
• PubChem CID: 134248988
• Molecular Formula: C32H31F3N6O4
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.24
• IUPAC Name: [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate
• SMILES: COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H31F3N6O4/c1-19(2)41-10-8-40(9-11-41)18-24-16-37-30(44-24)25-12-20(14-28-27(25)17-38-39-28)21-13-26(29(43-3)36-15-21)31(42)45-23-6-4-22(5-7-23)32(33,34)35/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,38,39)
• InChIKey: XWOKGCSTUXFIQA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 109.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The IUPAC name of [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate (CID 134248988) is [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate.

What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

The InChIKey is XWOKGCSTUXFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-19(2)41-10-8-40(9-11-41)18-24-16-37-30(44-24)25-12-20(14-28-27(25)17-38-39-28)21-13-26(29(43-3)36-15-21)31(42)45-23-6-4-22(5-7-23)32(33,34)35/h4-7,12-17,19H,8-11,18H2,1-3H3,(H,38,39).

What are the key properties of [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate?

[4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134248988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).