N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

C26H25FN2O3S — CID 147316544

IUPACN-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(C#Cc2ccccc2)n1
InChIInChI=1S/C26H25FN2O3S/c1-18-9-11-21(24(28-18)14-10-20-7-5-4-6-8-20)13-16-26(30)19(2)22-12-15-25(23(27)17-22)29-33(3,31)32/h4-9,11-12,15,17,19,29H,13,16H2,1-3H3
InChIKeyCYZBCZFQWQNZRW-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.61
Rot. Bonds7

About N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide

N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (PubChem CID 147316544) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
PubChem CID147316544
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC NameN-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(C#Cc2ccccc2)n1
InChIInChI=1S/C26H25FN2O3S/c1-18-9-11-21(24(28-18)14-10-20-7-5-4-6-8-20)13-16-26(30)19(2)22-12-15-25(23(27)17-22)29-33(3,31)32/h4-9,11-12,15,17,19,29H,13,16H2,1-3H3
InChIKeyCYZBCZFQWQNZRW-UHFFFAOYSA-N
XLogP4.61
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide 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-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide (CID 147316544) is N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is Cc1ccc(CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(C#Cc2ccccc2)n1.
What is the InChIKey of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
The InChIKey is CYZBCZFQWQNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-18-9-11-21(24(28-18)14-10-20-7-5-4-6-8-20)13-16-26(30)19(2)22-12-15-25(23(27)17-22)29-33(3,31)32/h4-9,11-12,15,17,19,29H,13,16H2,1-3H3.
What are the key properties of N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide?
N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide has a molecular weight of 464.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[6-methyl-2-(2-phenylethynyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 147316544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).