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

C21H25FN4O2 — CID 146536708

IUPAC6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC(O)CC2)CN3)c1F
InChIInChI=1S/C21H25FN4O2/c1-26(2)20(28)17-16(23)4-3-14(18(17)22)12-9-15-19(24-10-12)25-11-21(15)7-5-13(27)6-8-21/h3-4,9-10,13,27H,5-8,11,23H2,1-2H3,(H,24,25)
InChIKeyIWSKKOLCFPJAQI-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.77
Rot. Bonds2

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

6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide (PubChem CID 146536708) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide
PubChem CID146536708
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC(O)CC2)CN3)c1F
InChIInChI=1S/C21H25FN4O2/c1-26(2)20(28)17-16(23)4-3-14(18(17)22)12-9-15-19(24-10-12)25-11-21(15)7-5-13(27)6-8-21/h3-4,9-10,13,27H,5-8,11,23H2,1-2H3,(H,24,25)
InChIKeyIWSKKOLCFPJAQI-UHFFFAOYSA-N
XLogP2.77
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide (CID 146536708) is 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2)C2(CCC(O)CC2)CN3)c1F.
What is the InChIKey of 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide?
The InChIKey is IWSKKOLCFPJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-26(2)20(28)17-16(23)4-3-14(18(17)22)12-9-15-19(24-10-12)25-11-21(15)7-5-13(27)6-8-21/h3-4,9-10,13,27H,5-8,11,23H2,1-2H3,(H,24,25).
What are the key properties of 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide?
6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide has a molecular weight of 384.46 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 146536708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).