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

C22H22N4O2 — CID 123477122

IUPAC3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4O2/c23-20(27)9-8-17-13-24-21-19(17)12-18(14-25-21)15-4-6-16(7-5-15)22(28)26-10-2-1-3-11-26/h4-9,12-14H,1-3,10-11H2,(H2,23,27)(H,24,25)
InChIKeyPPOFEOWKFDBNIJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.35
Rot. Bonds4

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

3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 123477122) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID123477122
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4O2/c23-20(27)9-8-17-13-24-21-19(17)12-18(14-25-21)15-4-6-16(7-5-15)22(28)26-10-2-1-3-11-26/h4-9,12-14H,1-3,10-11H2,(H2,23,27)(H,24,25)
InChIKeyPPOFEOWKFDBNIJ-UHFFFAOYSA-N
XLogP3.35
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.35
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-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
3-[5-[4-(3,5-difluorobenzoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123880284
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(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-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(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-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267720
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 123477122) is 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)C=Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCCCC4)cc3)cc12.
What is the InChIKey of 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is PPOFEOWKFDBNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-20(27)9-8-17-13-24-21-19(17)12-18(14-25-21)15-4-6-16(7-5-15)22(28)26-10-2-1-3-11-26/h4-9,12-14H,1-3,10-11H2,(H2,23,27)(H,24,25).
What are the key properties of 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 123477122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).