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

C16H12N4O — CID 86299972

IUPACN-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)n1
InChIInChI=1S/C16H12N4O/c1-3-15(21)20-14-6-4-5-13(19-14)11-7-12-10(2)8-17-16(12)18-9-11/h1,4-9H,2H3,(H,17,18)(H,19,20,21)
InChIKeyXNNLVLMTJFYFDM-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.51
Rot. Bonds2

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

N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide (PubChem CID 86299972) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide
PubChem CID86299972
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC NameN-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide
SMILESC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)n1
InChIInChI=1S/C16H12N4O/c1-3-15(21)20-14-6-4-5-13(19-14)11-7-12-10(2)8-17-16(12)18-9-11/h1,4-9H,2H3,(H,17,18)(H,19,20,21)
InChIKeyXNNLVLMTJFYFDM-UHFFFAOYSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.51
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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide?
The IUPAC name of N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide (CID 86299972) is N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide.
What is the SMILES notation for N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide?
The canonical SMILES for N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide is C#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)n1.
What is the InChIKey of N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide?
The InChIKey is XNNLVLMTJFYFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-3-15(21)20-14-6-4-5-13(19-14)11-7-12-10(2)8-17-16(12)18-9-11/h1,4-9H,2H3,(H,17,18)(H,19,20,21).
What are the key properties of N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide?
N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide has a molecular weight of 276.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 86299972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).