2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C17H17N5O3 — CID 166430099

IUPAC2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC#CCCC1(CCNC(=O)c2cc3cc(C(=O)O)cnc3n2C)N=N1
InChIInChI=1S/C17H17N5O3/c1-3-4-5-17(20-21-17)6-7-18-15(23)13-9-11-8-12(16(24)25)10-19-14(11)22(13)2/h1,8-10H,4-7H2,2H3,(H,18,23)(H,24,25)
InChIKeyZYRTYSYOJZOODS-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.97
Rot. Bonds7

About 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid

2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 166430099) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID166430099
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC#CCCC1(CCNC(=O)c2cc3cc(C(=O)O)cnc3n2C)N=N1
InChIInChI=1S/C17H17N5O3/c1-3-4-5-17(20-21-17)6-7-18-15(23)13-9-11-8-12(16(24)25)10-19-14(11)22(13)2/h1,8-10H,4-7H2,2H3,(H,18,23)(H,24,25)
InChIKeyZYRTYSYOJZOODS-UHFFFAOYSA-N
XLogP1.97
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 166416658
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166416703
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 146152628
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpiperidin-4-yl)oxyacetamide
CID 146152620
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 166430099) is 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is C#CCCC1(CCNC(=O)c2cc3cc(C(=O)O)cnc3n2C)N=N1.
What is the InChIKey of 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ZYRTYSYOJZOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-4-5-17(20-21-17)6-7-18-15(23)13-9-11-8-12(16(24)25)10-19-14(11)22(13)2/h1,8-10H,4-7H2,2H3,(H,18,23)(H,24,25).
What are the key properties of 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166430099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).