3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C18H24F3N5O2 — CID 120813353

About 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 120813353) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 120813353
• Molecular Formula: C18H24F3N5O2
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.19
• IUPAC Name: 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1noc2nc(C(C)C)cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)c12
• InChI: InChI=1S/C18H24F3N5O2/c1-10(2)13-8-12(15-11(3)25-28-17(15)24-13)16(27)23-9-14(18(19,20)21)26-6-4-22-5-7-26/h8,10,14,22H,4-7,9H2,1-3H3,(H,23,27)
• InChIKey: ZKGRLNQFLVYXJG-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 120813353) is 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1noc2nc(C(C)C)cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)c12.

What is the InChIKey of 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is ZKGRLNQFLVYXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c1-10(2)13-8-12(15-11(3)25-28-17(15)24-13)16(27)23-9-14(18(19,20)21)26-6-4-22-5-7-26/h8,10,14,22H,4-7,9H2,1-3H3,(H,23,27).

What are the key properties of 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 120813353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).