2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide

C25H27F3N6O3 — CID 164858862

About 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164858862) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 164858862
• Molecular Formula: C25H27F3N6O3
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: CC[C@@H](NC(=O)N1CCC2(C1)OCCn1nc(-c3cnc(N)c(OC(F)(F)F)c3)cc12)c1ccccc1
• InChI: InChI=1S/C25H27F3N6O3/c1-2-18(16-6-4-3-5-7-16)31-23(35)33-9-8-24(15-33)21-13-19(32-34(21)10-11-36-24)17-12-20(22(29)30-14-17)37-25(26,27)28/h3-7,12-14,18H,2,8-11,15H2,1H3,(H2,29,30)(H,31,35)/t18-,24?/m1/s1
• InChIKey: NTAKNRRVEQFMLJ-QFADGXAASA-N
• XLogP: 4.22
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide (CID 164858862) is 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide is CC[C@@H](NC(=O)N1CCC2(C1)OCCn1nc(-c3cnc(N)c(OC(F)(F)F)c3)cc12)c1ccccc1.

What is the InChIKey of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is NTAKNRRVEQFMLJ-QFADGXAASA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-2-18(16-6-4-3-5-7-16)31-23(35)33-9-8-24(15-33)21-13-19(32-34(21)10-11-36-24)17-12-20(22(29)30-14-17)37-25(26,27)28/h3-7,12-14,18H,2,8-11,15H2,1H3,(H2,29,30)(H,31,35)/t18-,24?/m1/s1.

What are the key properties of 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide?

2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[(1R)-1-phenylpropyl]spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164858862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).