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

C23H20N6O4S — CID 155599670

IUPACN-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide
SMILESCC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H20N6O4S/c1-13(30)20-12-33-23(28-20)19-11-26-22-18(5-6-25-22)21(19)27-15-8-16(9-15)29-34(31,32)17-4-2-3-14(7-17)10-24/h2-7,11-12,15-16,29H,8-9H2,1H3,(H2,25,26,27)
InChIKeyJLWHQSRQUGJUJI-UHFFFAOYSA-N
MW476.52 g/mol
LogP3.21
Rot. Bonds7

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

N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide (PubChem CID 155599670) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide
PubChem CID155599670
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC NameN-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide
SMILESCC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H20N6O4S/c1-13(30)20-12-33-23(28-20)19-11-26-22-18(5-6-25-22)21(19)27-15-8-16(9-15)29-34(31,32)17-4-2-3-14(7-17)10-24/h2-7,11-12,15-16,29H,8-9H2,1H3,(H2,25,26,27)
InChIKeyJLWHQSRQUGJUJI-UHFFFAOYSA-N
XLogP3.21
TPSA153.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide (CID 155599670) is N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide is CC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide?
The InChIKey is JLWHQSRQUGJUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-13(30)20-12-33-23(28-20)19-11-26-22-18(5-6-25-22)21(19)27-15-8-16(9-15)29-34(31,32)17-4-2-3-14(7-17)10-24/h2-7,11-12,15-16,29H,8-9H2,1H3,(H2,25,26,27).
What are the key properties of N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide?
N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide has a molecular weight of 476.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 155599670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).