N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

C29H34N8O2S — CID 53261959

IUPACN-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2nc(C)cs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C29H34N8O2S/c1-4-22-28-23(6-5-7-24(28)37(33-22)18-27-31-20(2)19-40-27)32-29(38)25-17-30-26-16-21(8-9-36(25)26)39-15-14-35-12-10-34(3)11-13-35/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,32,38)
InChIKeyUUBIFSFENVYIKI-UHFFFAOYSA-N
MW558.71 g/mol
LogP3.94
Rot. Bonds9

About N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 53261959) has the molecular formula C29H34N8O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID53261959
Molecular FormulaC29H34N8O2S
Molecular Weight558.71 g/mol
Exact Mass558.25
IUPAC NameN-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2nc(C)cs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C29H34N8O2S/c1-4-22-28-23(6-5-7-24(28)37(33-22)18-27-31-20(2)19-40-27)32-29(38)25-17-30-26-16-21(8-9-36(25)26)39-15-14-35-12-10-34(3)11-13-35/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,32,38)
InChIKeyUUBIFSFENVYIKI-UHFFFAOYSA-N
XLogP3.94
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (CID 53261959) is N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nn(Cc2nc(C)cs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12.
What is the InChIKey of N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is UUBIFSFENVYIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2S/c1-4-22-28-23(6-5-7-24(28)37(33-22)18-27-31-20(2)19-40-27)32-29(38)25-17-30-26-16-21(8-9-36(25)26)39-15-14-35-12-10-34(3)11-13-35/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,32,38).
What are the key properties of N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 53261959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).