2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C19H15FN4O — CID 170983152

IUPAC2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C19H15FN4O/c1-12(13-4-2-5-16(20)9-13)24-19(25)14(10-21)8-15-11-23-18-17(15)6-3-7-22-18/h2-9,11-12H,1H3,(H,22,23)(H,24,25)
InChIKeyJKQCGZFHEZTREZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.49
Rot. Bonds4

About 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 170983152) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID170983152
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C19H15FN4O/c1-12(13-4-2-5-16(20)9-13)24-19(25)14(10-21)8-15-11-23-18-17(15)6-3-7-22-18/h2-9,11-12H,1H3,(H,22,23)(H,24,25)
InChIKeyJKQCGZFHEZTREZ-UHFFFAOYSA-N
XLogP3.49
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166513043
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(E)-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 51048705
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(E)-3-[5-[(2S)-butan-2-yl]oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166512985

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 170983152) is 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is CC(NC(=O)C(C#N)=Cc1c[nH]c2ncccc12)c1cccc(F)c1.
What is the InChIKey of 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is JKQCGZFHEZTREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c1-12(13-4-2-5-16(20)9-13)24-19(25)14(10-21)8-15-11-23-18-17(15)6-3-7-22-18/h2-9,11-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 334.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 170983152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).