3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride

C21H23ClFN5O — CID 164859236

About 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride

3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride (PubChem CID 164859236) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride
• PubChem CID: 164859236
• Molecular Formula: C21H23ClFN5O
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride
• SMILES: Cl.Nc1ncc(-c2cc3n(n2)CCC32CCNC2)cc1OCc1ccccc1F
• InChI: InChI=1S/C21H22FN5O.ClH/c22-16-4-2-1-3-14(16)12-28-18-9-15(11-25-20(18)23)17-10-19-21(5-7-24-13-21)6-8-27(19)26-17;/h1-4,9-11,24H,5-8,12-13H2,(H2,23,25);1H
• InChIKey: SNCNJWJOJNMQIK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride?

The IUPAC name of 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride (CID 164859236) is 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride.

What is the SMILES notation for 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride?

The canonical SMILES for 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride is Cl.Nc1ncc(-c2cc3n(n2)CCC32CCNC2)cc1OCc1ccccc1F.

What is the InChIKey of 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride?

The InChIKey is SNCNJWJOJNMQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.ClH/c22-16-4-2-1-3-14(16)12-28-18-9-15(11-25-20(18)23)17-10-19-21(5-7-24-13-21)6-8-27(19)26-17;/h1-4,9-11,24H,5-8,12-13H2,(H2,23,25);1H.

What are the key properties of 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride?

3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methoxy]-5-spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-ylpyridin-2-amine;hydrochloride is sourced from PubChem (CID 164859236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).