5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C20H22F3N7 — CID 164859367

About 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859367) has the molecular formula C20H22F3N7 and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164859367
• Molecular Formula: C20H22F3N7
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.19
• IUPAC Name: 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: Cn1cnc(CN2CCC3(CCn4nc(-c5cnc(N)c(C(F)(F)F)c5)cc43)C2)c1
• InChI: InChI=1S/C20H22F3N7/c1-28-9-14(26-12-28)10-29-4-2-19(11-29)3-5-30-17(19)7-16(27-30)13-6-15(20(21,22)23)18(24)25-8-13/h6-9,12H,2-5,10-11H2,1H3,(H2,24,25)
• InChIKey: FDGADPAUDBTINK-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 77.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859367) is 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is Cn1cnc(CN2CCC3(CCn4nc(-c5cnc(N)c(C(F)(F)F)c5)cc43)C2)c1.

What is the InChIKey of 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is FDGADPAUDBTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7/c1-28-9-14(26-12-28)10-29-4-2-19(11-29)3-5-30-17(19)7-16(27-30)13-6-15(20(21,22)23)18(24)25-8-13/h6-9,12H,2-5,10-11H2,1H3,(H2,24,25).

What are the key properties of 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 417.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164859367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).