2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

C28H29F3N6O — CID 164858990

About 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide

2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 164858990) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 164858990
• Molecular Formula: C28H29F3N6O
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: C=CC(F)(F)c1cc(-c2cc3n(n2)CCC32CCN(C(=O)NC3(c4ccccc4F)CCC3)C2)cnc1N
• InChI: InChI=1S/C28H29F3N6O/c1-2-28(30,31)20-14-18(16-33-24(20)32)22-15-23-26(11-13-37(23)35-22)10-12-36(17-26)25(38)34-27(8-5-9-27)19-6-3-4-7-21(19)29/h2-4,6-7,14-16H,1,5,8-13,17H2,(H2,32,33)(H,34,38)
• InChIKey: VJXWOIZYXCDYLL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The IUPAC name of 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide (CID 164858990) is 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide.

What is the SMILES notation for 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The canonical SMILES for 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is C=CC(F)(F)c1cc(-c2cc3n(n2)CCC32CCN(C(=O)NC3(c4ccccc4F)CCC3)C2)cnc1N.

What is the InChIKey of 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is VJXWOIZYXCDYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-2-28(30,31)20-14-18(16-33-24(20)32)22-15-23-26(11-13-37(23)35-22)10-12-36(17-26)25(38)34-27(8-5-9-27)19-6-3-4-7-21(19)29/h2-4,6-7,14-16H,1,5,8-13,17H2,(H2,32,33)(H,34,38).

What are the key properties of 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide?

2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-N-[1-(2-fluorophenyl)cyclobutyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 164858990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).