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

C22H23ClFN5O — CID 146537473

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

6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 146537473) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 146537473
• Molecular Formula: C22H23ClFN5O
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.16
• IUPAC Name: 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@](C)(C#N)C2)CN3)c1F
• InChI: InChI=1S/C22H23ClFN5O/c1-21(10-25)6-7-22(9-21)11-28-19-16(22)17(23)13(8-27-19)12-4-5-14(26)15(18(12)24)20(30)29(2)3/h4-5,8H,6-7,9,11,26H2,1-3H3,(H,27,28)/t21-,22+/m1/s1
• InChIKey: MEGZDIWLMMWZIF-YADHBBJMSA-N
• XLogP: 4.20
• TPSA: 95.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 146537473) is 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

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

The canonical SMILES for 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@](C)(C#N)C2)CN3)c1F.

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

The InChIKey is MEGZDIWLMMWZIF-YADHBBJMSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-21(10-25)6-7-22(9-21)11-28-19-16(22)17(23)13(8-27-19)12-4-5-14(26)15(18(12)24)20(30)29(2)3/h4-5,8H,6-7,9,11,26H2,1-3H3,(H,27,28)/t21-,22+/m1/s1.

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

6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 427.91 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(1'R,3R)-4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 146537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).