N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide

C16H11ClN4O — CID 86302241

IUPACN-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C16H11ClN4O/c1-2-4-15(22)21-14-6-3-5-13(20-14)10-7-11-12(17)9-19-16(11)18-8-10/h3,5-9H,1H3,(H,18,19)(H,20,21,22)
InChIKeySHWCVOJZLIWKHV-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.24
Rot. Bonds2

About N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide

N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide (PubChem CID 86302241) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide.

Molecular Properties

Compound NameN-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide
PubChem CID86302241
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC NameN-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C16H11ClN4O/c1-2-4-15(22)21-14-6-3-5-13(20-14)10-7-11-12(17)9-19-16(11)18-8-10/h3,5-9H,1H3,(H,18,19)(H,20,21,22)
InChIKeySHWCVOJZLIWKHV-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide with MolForge

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Related Compounds

CID 25151352
CID 25151352
CID 17751819
CID 17751819
CID 73053710
CID 73053710
CID 11675388
CID 11675388
CID 49843482
CID 49843482
CID 11696113
CID 11696113
CID 16129582
CID 16129582
CID 46870040
CID 46870040
CID 57598054
CID 57598054
CID 86346622
CID 86346622
CID 162366980
CID 162366980
CID 24993162
CID 24993162

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide?
The IUPAC name of N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide (CID 86302241) is N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide.
What is the SMILES notation for N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide?
The canonical SMILES for N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide is CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)n1.
What is the InChIKey of N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide?
The InChIKey is SHWCVOJZLIWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c1-2-4-15(22)21-14-6-3-5-13(20-14)10-7-11-12(17)9-19-16(11)18-8-10/h3,5-9H,1H3,(H,18,19)(H,20,21,22).
What are the key properties of N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide?
N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide has a molecular weight of 310.74 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide is sourced from PubChem (CID 86302241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).