(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C19H17FN4O3 — CID 172556695

IUPAC(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(/C=C/C(=O)O)c3c2)c1F
InChIInChI=1S/C19H17FN4O3/c1-24(2)19(27)16-14(21)5-4-12(17(16)20)11-7-13-10(3-6-15(25)26)8-22-18(13)23-9-11/h3-9H,21H2,1-2H3,(H,22,23)(H,25,26)/b6-3+
InChIKeyTXMKLRSZIYFZGR-ZZXKWVIFSA-N
MW368.37 g/mol
LogP2.75
Rot. Bonds4

About (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 172556695) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID172556695
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESCN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(/C=C/C(=O)O)c3c2)c1F
InChIInChI=1S/C19H17FN4O3/c1-24(2)19(27)16-14(21)5-4-12(17(16)20)11-7-13-10(3-6-15(25)26)8-22-18(13)23-9-11/h3-9H,21H2,1-2H3,(H,22,23)(H,25,26)/b6-3+
InChIKeyTXMKLRSZIYFZGR-ZZXKWVIFSA-N
XLogP2.75
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 172556696
5-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N,6-trimethylpyridine-2-carboxamide
CID 123845608
6-amino-3-[2-chloro-3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 148523221
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
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
6-amino-3-[6-chloro-5-(2-hydroxyethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-fluoro-N,N-dimethylbenzamide
CID 158411056
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-(7-fluoroquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267845
4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 172556690
5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclobutane]-1'-carboxamide
CID 166034643

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 172556695) is (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is CN(C)C(=O)c1c(N)ccc(-c2cnc3[nH]cc(/C=C/C(=O)O)c3c2)c1F.
What is the InChIKey of (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is TXMKLRSZIYFZGR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-24(2)19(27)16-14(21)5-4-12(17(16)20)11-7-13-10(3-6-15(25)26)8-22-18(13)23-9-11/h3-9H,21H2,1-2H3,(H,22,23)(H,25,26)/b6-3+.
What are the key properties of (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 368.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-amino-3-(dimethylcarbamoyl)-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 172556695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).