N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

C23H18F2N4O2S — CID 90115141

IUPACN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28)
InChIKeyGTSMWKWPOQMWFH-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.27
Rot. Bonds5

About N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 90115141) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
PubChem CID90115141
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC NameN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28)
InChIKeyGTSMWKWPOQMWFH-UHFFFAOYSA-N
XLogP5.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide 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 N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (CID 90115141) is N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The InChIKey is GTSMWKWPOQMWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28).
What are the key properties of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90115141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).