(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide

C22H17FN4O — CID 155516775

IUPAC(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1
InChIInChI=1S/C22H17FN4O/c23-18-4-2-17(3-5-18)20-14-27-22-19(20)11-16(13-26-22)1-6-21(28)25-12-15-7-9-24-10-8-15/h1-11,13-14H,12H2,(H,25,28)(H,26,27)/b6-1+
InChIKeyLRTIYRKQUQSMML-LZCJLJQNSA-N
MW372.40 g/mol
LogP4.09
Rot. Bonds5

About (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155516775) has the molecular formula C22H17FN4O and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID155516775
Molecular FormulaC22H17FN4O
Molecular Weight372.40 g/mol
Exact Mass372.14
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1
InChIInChI=1S/C22H17FN4O/c23-18-4-2-17(3-5-18)20-14-27-22-19(20)11-16(13-26-22)1-6-21(28)25-12-15-7-9-24-10-8-15/h1-11,13-14H,12H2,(H,25,28)(H,26,27)/b6-1+
InChIKeyLRTIYRKQUQSMML-LZCJLJQNSA-N
XLogP4.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155516775) is (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccc(F)cc3)c2c1)NCc1ccncc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is LRTIYRKQUQSMML-LZCJLJQNSA-N. The full InChI is InChI=1S/C22H17FN4O/c23-18-4-2-17(3-5-18)20-14-27-22-19(20)11-16(13-26-22)1-6-21(28)25-12-15-7-9-24-10-8-15/h1-11,13-14H,12H2,(H,25,28)(H,26,27)/b6-1+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 372.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155516775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).