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'}

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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).