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

C19H20ClFN4O2 — CID 146536722

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

6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 146536722) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 146536722
• Molecular Formula: C19H20ClFN4O2
• Molecular Weight: 390.85 g/mol
• Exact Mass: 390.13
• IUPAC Name: 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CN3)C[C@@H]2CO)c1F
• InChI: InChI=1S/C19H20ClFN4O2/c1-25(2)18(27)13-12(22)4-3-10(16(13)21)11-6-23-17-14(15(11)20)19(8-24-17)5-9(19)7-26/h3-4,6,9,26H,5,7-8,22H2,1-2H3,(H,23,24)/t9-,19-/m1/s1
• InChIKey: GPCZAJRWDDMWBB-AYLIAGHASA-N
• XLogP: 2.50
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.85
LogP ≤ 5	2.50
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-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 146536722) is 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide.

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

The canonical SMILES for 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CN3)C[C@@H]2CO)c1F.

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

The InChIKey is GPCZAJRWDDMWBB-AYLIAGHASA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c1-25(2)18(27)13-12(22)4-3-10(16(13)21)11-6-23-17-14(15(11)20)19(8-24-17)5-9(19)7-26/h3-4,6,9,26H,5,7-8,22H2,1-2H3,(H,23,24)/t9-,19-/m1/s1.

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

6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 390.85 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(2'S,3R)-4-chloro-2'-(hydroxymethyl)spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 146536722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).