6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

C24H26ClFN6O — CID 172836380

About 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 172836380) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 172836380
• Molecular Formula: C24H26ClFN6O
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.18
• IUPAC Name: 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: Cc1ccn([C@@H]2CC[C@]3(CNc4ncc(-c5ccc(N)c(C(=O)N(C)C)c5F)c(Cl)c43)C2)n1
• InChI: InChI=1S/C24H26ClFN6O/c1-13-7-9-32(30-13)14-6-8-24(10-14)12-29-22-19(24)20(25)16(11-28-22)15-4-5-17(27)18(21(15)26)23(33)31(2)3/h4-5,7,9,11,14H,6,8,10,12,27H2,1-3H3,(H,28,29)/t14-,24-/m1/s1
• InChIKey: WEXZOLRJOSDEFV-JBEBIEQOSA-N
• XLogP: 4.42
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 172836380) is 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[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-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is Cc1ccn([C@@H]2CC[C@]3(CNc4ncc(-c5ccc(N)c(C(=O)N(C)C)c5F)c(Cl)c43)C2)n1.

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

The InChIKey is WEXZOLRJOSDEFV-JBEBIEQOSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-13-7-9-32(30-13)14-6-8-24(10-14)12-29-22-19(24)20(25)16(11-28-22)15-4-5-17(27)18(21(15)26)23(33)31(2)3/h4-5,7,9,11,14H,6,8,10,12,27H2,1-3H3,(H,28,29)/t14-,24-/m1/s1.

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

6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 468.96 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(3S,3'R)-4-chloro-3'-(3-methylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 172836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).