1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C30H29FN4O — CID 147973945

IUPAC1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(F)c(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C30H29FN4O/c1-22-17-23(6-7-26(22)21-34-15-13-33(2)14-16-34)18-29(36)25-9-11-28(31)24(19-25)8-10-27-20-32-30-5-3-4-12-35(27)30/h3-7,9,11-12,17,19-20H,13-16,18,21H2,1-2H3
InChIKeyIRXFFZIKBRKSBJ-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 147973945) has the molecular formula C30H29FN4O and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID147973945
Molecular FormulaC30H29FN4O
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC Name1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(F)c(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C30H29FN4O/c1-22-17-23(6-7-26(22)21-34-15-13-33(2)14-16-34)18-29(36)25-9-11-28(31)24(19-25)8-10-27-20-32-30-5-3-4-12-35(27)30/h3-7,9,11-12,17,19-20H,13-16,18,21H2,1-2H3
InChIKeyIRXFFZIKBRKSBJ-UHFFFAOYSA-N
XLogP4.35
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 147973945) is 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1cc(CC(=O)c2ccc(F)c(C#Cc3cnc4ccccn34)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is IRXFFZIKBRKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O/c1-22-17-23(6-7-26(22)21-34-15-13-33(2)14-16-34)18-29(36)25-9-11-28(31)24(19-25)8-10-27-20-32-30-5-3-4-12-35(27)30/h3-7,9,11-12,17,19-20H,13-16,18,21H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 480.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 147973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).