2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C23H20N6O4S — CID 167588336

IUPAC2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C23H20N6O4S/c1-13(30)19-11-28-23(33-19)18-10-27-22-17(3-5-26-22)21(18)29-16-6-15(7-16)12-34(31,32)20-8-14(9-24)2-4-25-20/h2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,29)
InChIKeyWTBYUJWYZYMEIQ-UHFFFAOYSA-N
MW476.52 g/mol
LogP3.35
Rot. Bonds7

About 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167588336) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID167588336
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C23H20N6O4S/c1-13(30)19-11-28-23(33-19)18-10-27-22-17(3-5-26-22)21(18)29-16-6-15(7-16)12-34(31,32)20-8-14(9-24)2-4-25-20/h2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,29)
InChIKeyWTBYUJWYZYMEIQ-UHFFFAOYSA-N
XLogP3.35
TPSA154.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167588336) is 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.
What is the InChIKey of 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is WTBYUJWYZYMEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-13(30)19-11-28-23(33-19)18-10-27-22-17(3-5-26-22)21(18)29-16-6-15(7-16)12-34(31,32)20-8-14(9-24)2-4-25-20/h2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,26,27,29).
What are the key properties of 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167588336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).