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

C21H24ClFN4O2 — CID 146537061

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

6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 146537061) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-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'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 146537061
• Molecular Formula: C21H24ClFN4O2
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.16
• IUPAC Name: 6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-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)(O)C2)CN3)c1F
• InChI: InChI=1S/C21H24ClFN4O2/c1-20(29)6-7-21(9-20)10-26-18-15(21)16(22)12(8-25-18)11-4-5-13(24)14(17(11)23)19(28)27(2)3/h4-5,8,29H,6-7,9-10,24H2,1-3H3,(H,25,26)/t20-,21-/m0/s1
• InChIKey: UHMMACJZVKJFLR-SFTDATJTSA-N
• XLogP: 3.42
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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'S,3R)-4-chloro-1'-hydroxy-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'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 146537061) is 6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-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'S,3R)-4-chloro-1'-hydroxy-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'S,3R)-4-chloro-1'-hydroxy-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)(O)C2)CN3)c1F.

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

The InChIKey is UHMMACJZVKJFLR-SFTDATJTSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-20(29)6-7-21(9-20)10-26-18-15(21)16(22)12(8-25-18)11-4-5-13(24)14(17(11)23)19(28)27(2)3/h4-5,8,29H,6-7,9-10,24H2,1-3H3,(H,25,26)/t20-,21-/m0/s1.

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

6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 418.90 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(1'S,3R)-4-chloro-1'-hydroxy-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 146537061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).