5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C19H20F3N7O — CID 164859037

About 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859037) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164859037
• Molecular Formula: C19H20F3N7O
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.17
• IUPAC Name: 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ncc(-c2cc3n(n2)CCOC32CCN(Cc3ncc[nH]3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N7O/c20-19(21,22)13-7-12(9-26-17(13)23)14-8-15-18(30-6-5-29(15)27-14)1-4-28(11-18)10-16-24-2-3-25-16/h2-3,7-9H,1,4-6,10-11H2,(H2,23,26)(H,24,25)
• InChIKey: VLRAIJKVGWRISU-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859037) is 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc3n(n2)CCOC32CCN(Cc3ncc[nH]3)C2)cc1C(F)(F)F.

What is the InChIKey of 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VLRAIJKVGWRISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c20-19(21,22)13-7-12(9-26-17(13)23)14-8-15-18(30-6-5-29(15)27-14)1-4-28(11-18)10-16-24-2-3-25-16/h2-3,7-9H,1,4-6,10-11H2,(H2,23,26)(H,24,25).

What are the key properties of 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 419.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1'-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164859037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).