5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide

C19H19N5O2 — CID 118264192

IUPAC5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C19H19N5O2/c1-11(2)24-19(26)16-5-3-12(8-21-16)14-7-15-13(4-6-17(20)25)9-22-18(15)23-10-14/h3-11H,1-2H3,(H2,20,25)(H,22,23)(H,24,26)/b6-4+
InChIKeyDTIAPSQVUKRJQG-GQCTYLIASA-N
MW349.39 g/mol
LogP2.26
Rot. Bonds5

About 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide

5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 118264192) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
PubChem CID118264192
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C19H19N5O2/c1-11(2)24-19(26)16-5-3-12(8-21-16)14-7-15-13(4-6-17(20)25)9-22-18(15)23-10-14/h3-11H,1-2H3,(H2,20,25)(H,22,23)(H,24,26)/b6-4+
InChIKeyDTIAPSQVUKRJQG-GQCTYLIASA-N
XLogP2.26
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 118264207
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 144894319
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
(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
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705573
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 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide (CID 118264192) is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide is CC(C)NC(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1.
What is the InChIKey of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is DTIAPSQVUKRJQG-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19N5O2/c1-11(2)24-19(26)16-5-3-12(8-21-16)14-7-15-13(4-6-17(20)25)9-22-18(15)23-10-14/h3-11H,1-2H3,(H2,20,25)(H,22,23)(H,24,26)/b6-4+.
What are the key properties of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide?
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 118264192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).