methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide

C20H15N5O — CID 122421992

IUPACmethyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide
SMILESCN(C#N)c1cccc(-c2cnc3[nH]cc(-c4cc[nH]c(=O)c4)c3c2)c1
InChIInChI=1S/C20H15N5O/c1-25(12-21)16-4-2-3-13(7-16)15-8-17-18(11-24-20(17)23-10-15)14-5-6-22-19(26)9-14/h2-11H,1H3,(H,22,26)(H,23,24)
InChIKeyNSUUQDRAEQGAQO-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.50
Rot. Bonds3

About methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide

methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide (PubChem CID 122421992) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide.

Molecular Properties

Compound Namemethyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide
PubChem CID122421992
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Namemethyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide
SMILESCN(C#N)c1cccc(-c2cnc3[nH]cc(-c4cc[nH]c(=O)c4)c3c2)c1
InChIInChI=1S/C20H15N5O/c1-25(12-21)16-4-2-3-13(7-16)15-8-17-18(11-24-20(17)23-10-15)14-5-6-22-19(26)9-14/h2-11H,1H3,(H,22,26)(H,23,24)
InChIKeyNSUUQDRAEQGAQO-UHFFFAOYSA-N
XLogP3.50
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 11515215
4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 59699815
5-(3-fluorophenyl)-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118562635
N-[3-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 11952605
N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421455
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086
1-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylmethanamine
CID 46234665
3-(3,4-dimethoxyphenyl)-5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709501
3-[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 59700024
N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenol
CID 59699898
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 122421773

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide?
The IUPAC name of methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide (CID 122421992) is methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide.
What is the SMILES notation for methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide?
The canonical SMILES for methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide is CN(C#N)c1cccc(-c2cnc3[nH]cc(-c4cc[nH]c(=O)c4)c3c2)c1.
What is the InChIKey of methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide?
The InChIKey is NSUUQDRAEQGAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-25(12-21)16-4-2-3-13(7-16)15-8-17-18(11-24-20(17)23-10-15)14-5-6-22-19(26)9-14/h2-11H,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide?
methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide has a molecular weight of 341.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[3-(2-oxo-1H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyanamide is sourced from PubChem (CID 122421992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).