3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C23H15F2N3O2 — CID 123880284

IUPAC3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)c4cc(F)cc(F)c4)cc3)cc12
InChIInChI=1S/C23H15F2N3O2/c24-18-7-16(8-19(25)10-18)22(30)14-3-1-13(2-4-14)17-9-20-15(5-6-21(26)29)11-27-23(20)28-12-17/h1-12H,(H2,26,29)(H,27,28)
InChIKeyBADIDAAVZYWRGQ-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.24
Rot. Bonds5

About 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 123880284) has the molecular formula C23H15F2N3O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID123880284
Molecular FormulaC23H15F2N3O2
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)c4cc(F)cc(F)c4)cc3)cc12
InChIInChI=1S/C23H15F2N3O2/c24-18-7-16(8-19(25)10-18)22(30)14-3-1-13(2-4-14)17-9-20-15(5-6-21(26)29)11-27-23(20)28-12-17/h1-12H,(H2,26,29)(H,27,28)
InChIKeyBADIDAAVZYWRGQ-UHFFFAOYSA-N
XLogP4.24
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.24
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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Related Compounds

(E)-3-[5-[4-(5-methylpyridine-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705583
(E)-3-[5-[4-(1,5-dimethylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705578
(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267327
(E)-3-[5-(7-fluoroquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267845
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123477122
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 123880284) is 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)c4cc(F)cc(F)c4)cc3)cc12.
What is the InChIKey of 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is BADIDAAVZYWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2/c24-18-7-16(8-19(25)10-18)22(30)14-3-1-13(2-4-14)17-9-20-15(5-6-21(26)29)11-27-23(20)28-12-17/h1-12H,(H2,26,29)(H,27,28).
What are the key properties of 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 403.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 123880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).