N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine

C37H41F3N8O — CID 138564505

IUPACN-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine
SMILESCOCCn1cc(Nc2cccn3c(C#Cc4cc(CNc5ccc(CCN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C37H41F3N8O/c1-27-6-7-28(23-41-31-10-8-29(34(22-31)37(38,39)40)12-14-46-17-15-45(2)16-18-46)21-30(27)9-11-33-25-42-36-35(5-4-13-48(33)36)44-32-24-43-47(26-32)19-20-49-3/h4-8,10,13,21-22,24-26,41,44H,12,14-20,23H2,1-3H3
InChIKeyIXQFTJBNNFPPOI-UHFFFAOYSA-N
MW670.78 g/mol
LogP6.05
Rot. Bonds11

About N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine

N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine (PubChem CID 138564505) has the molecular formula C37H41F3N8O and a molecular weight of 670.78 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine
PubChem CID138564505
Molecular FormulaC37H41F3N8O
Molecular Weight670.78 g/mol
Exact Mass670.34
IUPAC NameN-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine
SMILESCOCCn1cc(Nc2cccn3c(C#Cc4cc(CNc5ccc(CCN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C37H41F3N8O/c1-27-6-7-28(23-41-31-10-8-29(34(22-31)37(38,39)40)12-14-46-17-15-45(2)16-18-46)21-30(27)9-11-33-25-42-36-35(5-4-13-48(33)36)44-32-24-43-47(26-32)19-20-49-3/h4-8,10,13,21-22,24-26,41,44H,12,14-20,23H2,1-3H3
InChIKeyIXQFTJBNNFPPOI-UHFFFAOYSA-N
XLogP6.05
TPSA74.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine?
The IUPAC name of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine (CID 138564505) is N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine.
What is the SMILES notation for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine?
The canonical SMILES for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine is COCCn1cc(Nc2cccn3c(C#Cc4cc(CNc5ccc(CCN6CCN(C)CC6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1.
What is the InChIKey of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine?
The InChIKey is IXQFTJBNNFPPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O/c1-27-6-7-28(23-41-31-10-8-29(34(22-31)37(38,39)40)12-14-46-17-15-45(2)16-18-46)21-30(27)9-11-33-25-42-36-35(5-4-13-48(33)36)44-32-24-43-47(26-32)19-20-49-3/h4-8,10,13,21-22,24-26,41,44H,12,14-20,23H2,1-3H3.
What are the key properties of N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine?
N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine has a molecular weight of 670.78 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[2-[2-methyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)anilino]methyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 138564505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).