5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide

C20H22FN5O2 — CID 166034643

About 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide

5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide (PubChem CID 166034643) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide
• PubChem CID: 166034643
• Molecular Formula: C20H22FN5O2
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.18
• IUPAC Name: 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CN3)CC(C(N)=O)C2)c1F
• InChI: InChI=1S/C20H22FN5O2/c1-26(2)19(28)15-14(22)4-3-12(16(15)21)10-5-13-18(24-8-10)25-9-20(13)6-11(7-20)17(23)27/h3-5,8,11H,6-7,9,22H2,1-2H3,(H2,23,27)(H,24,25)
• InChIKey: LQOBVRKBKVTCSG-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	1.73
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 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide?

The IUPAC name of 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide (CID 166034643) is 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide.

What is the SMILES notation for 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide?

The canonical SMILES for 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CN3)CC(C(N)=O)C2)c1F.

What is the InChIKey of 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide?

The InChIKey is LQOBVRKBKVTCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-26(2)19(28)15-14(22)4-3-12(16(15)21)10-5-13-18(24-8-10)25-9-20(13)6-11(7-20)17(23)27/h3-5,8,11H,6-7,9,22H2,1-2H3,(H2,23,27)(H,24,25).

What are the key properties of 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide?

5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide is sourced from PubChem (CID 166034643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).