6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide

C20H22ClFN4O — CID 146536493

IUPAC6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F
InChIInChI=1S/C20H22ClFN4O/c1-26(2)19(27)14-13(23)6-5-11(17(14)22)12-9-24-18-15(16(12)21)20(10-25-18)7-3-4-8-20/h5-6,9H,3-4,7-8,10,23H2,1-2H3,(H,24,25)
InChIKeyHPLDWJVEVHEYKM-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.06
Rot. Bonds2

About 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide

6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (PubChem CID 146536493) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
PubChem CID146536493
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F
InChIInChI=1S/C20H22ClFN4O/c1-26(2)19(27)14-13(23)6-5-11(17(14)22)12-9-24-18-15(16(12)21)20(10-25-18)7-3-4-8-20/h5-6,9H,3-4,7-8,10,23H2,1-2H3,(H,24,25)
InChIKeyHPLDWJVEVHEYKM-UHFFFAOYSA-N
XLogP4.06
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide (CID 146536493) is 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F.
What is the InChIKey of 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is HPLDWJVEVHEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-26(2)19(27)14-13(23)6-5-11(17(14)22)12-9-24-18-15(16(12)21)20(10-25-18)7-3-4-8-20/h5-6,9H,3-4,7-8,10,23H2,1-2H3,(H,24,25).
What are the key properties of 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 388.87 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-chlorospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl)-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 146536493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).