6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

C23H25ClFN7O — CID 166034589

About 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166034589) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 166034589
• Molecular Formula: C23H25ClFN7O
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.18
• IUPAC Name: 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCC(n4ccc(N)n4)C2)CN3)c1F
• InChI: InChI=1S/C23H25ClFN7O/c1-31(2)22(33)17-15(26)4-3-13(20(17)25)14-10-28-21-18(19(14)24)23(11-29-21)7-5-12(9-23)32-8-6-16(27)30-32/h3-4,6,8,10,12H,5,7,9,11,26H2,1-2H3,(H2,27,30)(H,28,29)
• InChIKey: LWLBVGQFOHHYNV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 115.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 166034589) is 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCC(n4ccc(N)n4)C2)CN3)c1F.

What is the InChIKey of 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The InChIKey is LWLBVGQFOHHYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-31(2)22(33)17-15(26)4-3-13(20(17)25)14-10-28-21-18(19(14)24)23(11-29-21)7-5-12(9-23)32-8-6-16(27)30-32/h3-4,6,8,10,12H,5,7,9,11,26H2,1-2H3,(H2,27,30)(H,28,29).

What are the key properties of 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 469.95 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[3'-(3-aminopyrazol-1-yl)-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166034589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).