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

C19H19N5O3 — CID 118264207

IUPAC5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
SMILESC[C@H](O)CNC(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C19H19N5O3/c1-11(25)7-24-19(27)16-4-2-12(8-21-16)14-6-15-13(3-5-17(20)26)9-22-18(15)23-10-14/h2-6,8-11,25H,7H2,1H3,(H2,20,26)(H,22,23)(H,24,27)/b5-3+/t11-/m0/s1
InChIKeyBXJBYJSNCAHRHW-TZNOJPMFSA-N
MW365.39 g/mol
LogP1.23
Rot. Bonds6

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

5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide (PubChem CID 118264207) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
PubChem CID118264207
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
SMILESC[C@H](O)CNC(=O)c1ccc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cn1
InChIInChI=1S/C19H19N5O3/c1-11(25)7-24-19(27)16-4-2-12(8-21-16)14-6-15-13(3-5-17(20)26)9-22-18(15)23-10-14/h2-6,8-11,25H,7H2,1H3,(H2,20,26)(H,22,23)(H,24,27)/b5-3+/t11-/m0/s1
InChIKeyBXJBYJSNCAHRHW-TZNOJPMFSA-N
XLogP1.23
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
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
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
(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-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(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
(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-[(1R)-1-hydroxyethyl]-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267552
(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-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide?
The IUPAC name of 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) is 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-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-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide is C[C@H](O)CNC(=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-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide?
The InChIKey is BXJBYJSNCAHRHW-TZNOJPMFSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11(25)7-24-19(27)16-4-2-12(8-21-16)14-6-15-13(3-5-17(20)26)9-22-18(15)23-10-14/h2-6,8-11,25H,7H2,1H3,(H2,20,26)(H,22,23)(H,24,27)/b5-3+/t11-/m0/s1.
What are the key properties of 5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide?
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide is sourced from PubChem (CID 118264207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).