N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

C29H27FN4O2 — CID 118016835

IUPACN-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CF)cc(CN3CCOCC3)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H27FN4O2/c1-21-5-6-25(17-24(21)7-8-27-19-31-28-4-2-3-9-34(27)28)29(35)32-26-15-22(18-30)14-23(16-26)20-33-10-12-36-13-11-33/h2-6,9,14-17,19H,10-13,18,20H2,1H3,(H,32,35)
InChIKeyYUBCRFYLAAGCPB-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.60
Rot. Bonds5

About N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (PubChem CID 118016835) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
PubChem CID118016835
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC NameN-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CF)cc(CN3CCOCC3)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H27FN4O2/c1-21-5-6-25(17-24(21)7-8-27-19-31-28-4-2-3-9-34(27)28)29(35)32-26-15-22(18-30)14-23(16-26)20-33-10-12-36-13-11-33/h2-6,9,14-17,19H,10-13,18,20H2,1H3,(H,32,35)
InChIKeyYUBCRFYLAAGCPB-UHFFFAOYSA-N
XLogP4.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide 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-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (CID 118016835) is N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CF)cc(CN3CCOCC3)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is YUBCRFYLAAGCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-21-5-6-25(17-24(21)7-8-27-19-31-28-4-2-3-9-34(27)28)29(35)32-26-15-22(18-30)14-23(16-26)20-33-10-12-36-13-11-33/h2-6,9,14-17,19H,10-13,18,20H2,1H3,(H,32,35).
What are the key properties of N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 482.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoromethyl)-5-(morpholin-4-ylmethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 118016835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).