(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide

C21H23ClFN5O2 — CID 146537536

About (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide

(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide (PubChem CID 146537536) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide.

Molecular Properties

• Compound Name: (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide
• PubChem CID: 146537536
• Molecular Formula: C21H23ClFN5O2
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.15
• IUPAC Name: (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](C(N)=O)C2)CN3)c1F
• InChI: InChI=1S/C21H23ClFN5O2/c1-28(2)20(30)14-13(24)4-3-11(17(14)23)12-8-26-19-15(16(12)22)21(9-27-19)6-5-10(7-21)18(25)29/h3-4,8,10H,5-7,9,24H2,1-2H3,(H2,25,29)(H,26,27)/t10-,21-/m0/s1
• InChIKey: PXARNQRUUMJVFN-CWKPULSASA-N
• XLogP: 2.77
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	2.77
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 (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide?

The IUPAC name of (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide (CID 146537536) is (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide.

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

The canonical SMILES for (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](C(N)=O)C2)CN3)c1F.

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

The InChIKey is PXARNQRUUMJVFN-CWKPULSASA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-28(2)20(30)14-13(24)4-3-11(17(14)23)12-8-26-19-15(16(12)22)21(9-27-19)6-5-10(7-21)18(25)29/h3-4,8,10H,5-7,9,24H2,1-2H3,(H2,25,29)(H,26,27)/t10-,21-/m0/s1.

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

(1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3R)-5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide is sourced from PubChem (CID 146537536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).