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

C23H25ClFN5O — CID 146536760

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

6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (PubChem CID 146536760) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
• PubChem CID: 146536760
• Molecular Formula: C23H25ClFN5O
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.17
• IUPAC Name: 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCC(C)(C#N)CC2)CN3)c1F
• InChI: InChI=1S/C23H25ClFN5O/c1-22(11-26)6-8-23(9-7-22)12-29-20-17(23)18(24)14(10-28-20)13-4-5-15(27)16(19(13)25)21(31)30(2)3/h4-5,10H,6-9,12,27H2,1-3H3,(H,28,29)
• InChIKey: NCKYJOBKGVNBOW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 95.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.59
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-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (CID 146536760) is 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.

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

The canonical SMILES for 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCC(C)(C#N)CC2)CN3)c1F.

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

The InChIKey is NCKYJOBKGVNBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-22(11-26)6-8-23(9-7-22)12-29-20-17(23)18(24)14(10-28-20)13-4-5-15(27)16(19(13)25)21(31)30(2)3/h4-5,10H,6-9,12,27H2,1-3H3,(H,28,29).

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

6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 441.94 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(4-chloro-1'-cyano-1'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,4'-cyclohexane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 146536760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).