1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile

C19H18N6O — CID 154689107

IUPAC1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile
SMILESCCON1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cc2C#N)C1
InChIInChI=1S/C19H18N6O/c1-2-26-24-12-19(13-24,5-6-20)25-11-14(9-15(25)10-21)16-3-7-22-18-17(16)4-8-23-18/h3-4,7-9,11H,2,5,12-13H2,1H3,(H,22,23)
InChIKeyJYCYSTXGQHLHFR-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.78
Rot. Bonds5

About 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile

1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile (PubChem CID 154689107) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile
PubChem CID154689107
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile
SMILESCCON1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cc2C#N)C1
InChIInChI=1S/C19H18N6O/c1-2-26-24-12-19(13-24,5-6-20)25-11-14(9-15(25)10-21)16-3-7-22-18-17(16)4-8-23-18/h3-4,7-9,11H,2,5,12-13H2,1H3,(H,22,23)
InChIKeyJYCYSTXGQHLHFR-UHFFFAOYSA-N
XLogP2.78
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145324828
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
CID 145324867
4-[1-[(3,5-dimethoxyphenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57477711
4-(1-propylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90697312
2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
CID 58896795
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile
CID 67391696
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile (CID 154689107) is 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile is CCON1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cc2C#N)C1.
What is the InChIKey of 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile?
The InChIKey is JYCYSTXGQHLHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-2-26-24-12-19(13-24,5-6-20)25-11-14(9-15(25)10-21)16-3-7-22-18-17(16)4-8-23-18/h3-4,7-9,11H,2,5,12-13H2,1H3,(H,22,23).
What are the key properties of 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile?
1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 154689107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).