2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

C23H21N7O2S — CID 155599663

IUPAC2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H21N7O2S/c1-25-22(31)19-12-32-23(29-19)18-11-27-21-17(5-6-26-21)20(18)28-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,28)
InChIKeyRKPZQGCDEAGHBK-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 155599663) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID155599663
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
SMILESCNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H21N7O2S/c1-25-22(31)19-12-32-23(29-19)18-11-27-21-17(5-6-26-21)20(18)28-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,28)
InChIKeyRKPZQGCDEAGHBK-UHFFFAOYSA-N
XLogP3.69
TPSA131.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (CID 155599663) is 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1.
What is the InChIKey of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is RKPZQGCDEAGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-25-22(31)19-12-32-23(29-19)18-11-27-21-17(5-6-26-21)20(18)28-14-8-15(9-14)30-33-16-4-2-3-13(7-16)10-24/h2-7,11-12,14-15,30H,8-9H2,1H3,(H,25,31)(H2,26,27,28).
What are the key properties of 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?
2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155599663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).