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

C25H28ClFN6O — CID 166034701

About 6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166034701) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is 6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 166034701
• Molecular Formula: C25H28ClFN6O
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.20
• IUPAC Name: 6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: Cc1cc(C)n([C@H]2CC[C@]3(CNc4ncc(-c5ccc(N)c(C(=O)N(C)C)c5F)c(Cl)c43)C2)n1
• InChI: InChI=1S/C25H28ClFN6O/c1-13-9-14(2)33(31-13)15-7-8-25(10-15)12-30-23-20(25)21(26)17(11-29-23)16-5-6-18(28)19(22(16)27)24(34)32(3)4/h5-6,9,11,15H,7-8,10,12,28H2,1-4H3,(H,29,30)/t15-,25+/m0/s1
• InChIKey: MIZLDAGCEAEYMI-ODCWNRFASA-N
• XLogP: 4.73
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.73
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'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 166034701) is 6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is Cc1cc(C)n([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'S)-4-chloro-3'-(3,5-dimethylpyrazol-1-yl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The InChIKey is MIZLDAGCEAEYMI-ODCWNRFASA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-13-9-14(2)33(31-13)15-7-8-25(10-15)12-30-23-20(25)21(26)17(11-29-23)16-5-6-18(28)19(22(16)27)24(34)32(3)4/h5-6,9,11,15H,7-8,10,12,28H2,1-4H3,(H,29,30)/t15-,25+/m0/s1.

What are the key properties of 6-amino-3-[(3S,3'S)-4-chloro-3'-(3,5-dimethylpyrazol-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'S)-4-chloro-3'-(3,5-dimethylpyrazol-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 482.99 g/mol, XLogP of 4.73, 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'S)-4-chloro-3'-(3,5-dimethylpyrazol-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 166034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).