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

C32H31F3N6O4 — CID 134249044

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

[4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-yl]pyridine-3-carboxylate (PubChem CID 134249044) 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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate
• PubChem CID: 134249044
• 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]indazol-1-yl]pyridine-3-carboxylate
• SMILES: COc1ncc(-n2ncc3c(-c4ncc(CN5CCN(C(C)C)CC5)o4)cccc32)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H31F3N6O4/c1-20(2)40-13-11-39(12-14-40)19-24-17-37-30(44-24)25-5-4-6-28-27(25)18-38-41(28)22-15-26(29(43-3)36-16-22)31(42)45-23-9-7-21(8-10-23)32(33,34)35/h4-10,15-18,20H,11-14,19H2,1-3H3
• InChIKey: KGJZRIXCFAQZBJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate (CID 134249044) is [4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-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]indazol-1-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]indazol-1-yl]pyridine-3-carboxylate is COc1ncc(-n2ncc3c(-c4ncc(CN5CCN(C(C)C)CC5)o4)cccc32)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]indazol-1-yl]pyridine-3-carboxylate?

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

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]indazol-1-yl]pyridine-3-carboxylate?

[4-(trifluoromethyl)phenyl] 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-1-yl]pyridine-3-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]indazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134249044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).