(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide

C21H17N5O2 — CID 122421479

IUPAC(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cccc(/C=C/C(N)=O)n4)cc23)ccn1
InChIInChI=1S/C21H17N5O2/c1-28-20-10-13(7-8-23-20)17-12-25-21-16(17)9-14(11-24-21)18-4-2-3-15(26-18)5-6-19(22)27/h2-12H,1H3,(H2,22,27)(H,24,25)/b6-5+
InChIKeyFSYHEVNLRDOTAZ-AATRIKPKSA-N
MW371.40 g/mol
LogP3.19
Rot. Bonds5

About (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide

(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 122421479) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide
PubChem CID122421479
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cccc(/C=C/C(N)=O)n4)cc23)ccn1
InChIInChI=1S/C21H17N5O2/c1-28-20-10-13(7-8-23-20)17-12-25-21-16(17)9-14(11-24-21)18-4-2-3-15(26-18)5-6-19(22)27/h2-12H,1H3,(H2,22,27)(H,24,25)/b6-5+
InChIKeyFSYHEVNLRDOTAZ-AATRIKPKSA-N
XLogP3.19
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide (CID 122421479) is (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide is COc1cc(-c2c[nH]c3ncc(-c4cccc(/C=C/C(N)=O)n4)cc23)ccn1.
What is the InChIKey of (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is FSYHEVNLRDOTAZ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-28-20-10-13(7-8-23-20)17-12-25-21-16(17)9-14(11-24-21)18-4-2-3-15(26-18)5-6-19(22)27/h2-12H,1H3,(H2,22,27)(H,24,25)/b6-5+.
What are the key properties of (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide?
(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 371.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122421479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).