(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C18H10F3N3O2 — CID 168970717

IUPAC(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2C(F)(F)F)c2ncccc12)C(=O)O
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-10-12(8-11(9-22)17(25)26)13-4-3-7-23-16(13)24/h1-8,10H,(H,25,26)/b11-8+
InChIKeyPJHBJAUFFWEUIK-DHZHZOJOSA-N
MW357.29 g/mol
LogP4.04
Rot. Bonds3

About (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 168970717) has the molecular formula C18H10F3N3O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID168970717
Molecular FormulaC18H10F3N3O2
Molecular Weight357.29 g/mol
Exact Mass357.07
IUPAC Name(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2C(F)(F)F)c2ncccc12)C(=O)O
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-10-12(8-11(9-22)17(25)26)13-4-3-7-23-16(13)24/h1-8,10H,(H,25,26)/b11-8+
InChIKeyPJHBJAUFFWEUIK-DHZHZOJOSA-N
XLogP4.04
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 174357369
(2E)-2-[[1-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxobutanenitrile
CID 171833814
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
propan-2-yl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429962
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
CID 137374797
1-naphthalen-1-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 71426832
methoxycarbonyloxymethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429988
[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162430004
(E)-2-cyano-N-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 7967270
(E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674917
(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid
CID 19956348
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 168970717) is (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is N#C/C(=C\c1cn(-c2ccccc2C(F)(F)F)c2ncccc12)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is PJHBJAUFFWEUIK-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H10F3N3O2/c19-18(20,21)14-5-1-2-6-15(14)24-10-12(8-11(9-22)17(25)26)13-4-3-7-23-16(13)24/h1-8,10H,(H,25,26)/b11-8+.
What are the key properties of (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 357.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 168970717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).