6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

C23H20FN5O2 — CID 172556696

IUPAC6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)c1F
InChIInChI=1S/C23H20FN5O2/c1-29(2)23(31)19-18(25)8-7-15(20(19)24)14-9-16-17(11-28-22(16)27-10-14)12-3-5-13(6-4-12)21(26)30/h3-11H,25H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyDEQOGDNUGAQTHS-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.42
Rot. Bonds4

About 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 172556696) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID172556696
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)c1F
InChIInChI=1S/C23H20FN5O2/c1-29(2)23(31)19-18(25)8-7-15(20(19)24)14-9-16-17(11-28-22(16)27-10-14)12-3-5-13(6-4-12)21(26)30/h3-11H,25H2,1-2H3,(H2,26,30)(H,27,28)
InChIKeyDEQOGDNUGAQTHS-UHFFFAOYSA-N
XLogP3.42
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 172556695
4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 172556690
4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 46234350
6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 148523221
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11952995
6-amino-3-[6-chloro-5-(2-hydroxyethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-fluoro-N,N-dimethylbenzamide
CID 158411056
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
6-amino-2-fluoro-3-(4'-hydroxyspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-5-yl)-N,N-dimethylbenzamide
CID 146536708
6-amino-2-fluoro-N,N-dimethyl-3-(2'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-5-yl)benzamide
CID 146537120
5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide
CID 166034643
6-amino-2-fluoro-3-(3'-hydroxy-3'-methylspiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-5-yl)-N,N-dimethylbenzamide
CID 146537525
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 172556696) is 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)c1F.
What is the InChIKey of 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is DEQOGDNUGAQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-29(2)23(31)19-18(25)8-7-15(20(19)24)14-9-16-17(11-28-22(16)27-10-14)12-3-5-13(6-4-12)21(26)30/h3-11H,25H2,1-2H3,(H2,26,30)(H,27,28).
What are the key properties of 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 417.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 172556696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).