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

C20H21FN4O3 — CID 118267588

IUPAC(E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)(O)CCOc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1F
InChIInChI=1S/C20H21FN4O3/c1-20(2,27)5-6-28-19-16(21)8-14(11-25-19)13-7-15-12(3-4-17(22)26)9-23-18(15)24-10-13/h3-4,7-11,27H,5-6H2,1-2H3,(H2,22,26)(H,23,24)/b4-3+
InChIKeyPABWHMZTQUWQFX-ONEGZZNKSA-N
MW384.41 g/mol
LogP2.80
Rot. Bonds7

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

(E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267588) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267588
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name(E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)(O)CCOc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1F
InChIInChI=1S/C20H21FN4O3/c1-20(2,27)5-6-28-19-16(21)8-14(11-25-19)13-7-15-12(3-4-17(22)26)9-23-18(15)24-10-13/h3-4,7-11,27H,5-6H2,1-2H3,(H2,22,26)(H,23,24)/b4-3+
InChIKeyPABWHMZTQUWQFX-ONEGZZNKSA-N
XLogP2.80
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
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-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267588) is (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(C)(O)CCOc1ncc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc1F.
What is the InChIKey of (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is PABWHMZTQUWQFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-20(2,27)5-6-28-19-16(21)8-14(11-25-19)13-7-15-12(3-4-17(22)26)9-23-18(15)24-10-13/h3-4,7-11,27H,5-6H2,1-2H3,(H2,22,26)(H,23,24)/b4-3+.
What are the key properties of (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 384.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-fluoro-6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).