N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

C31H36N8O2 — CID 53262025

IUPACN-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C31H36N8O2/c1-4-25-30-26(9-6-10-27(30)39(35-25)21-23-8-5-7-22(2)33-23)34-31(40)28-20-32-29-19-24(11-12-38(28)29)41-18-17-37-15-13-36(3)14-16-37/h5-12,19-20H,4,13-18,21H2,1-3H3,(H,34,40)
InChIKeyMTMQYQXOCXQCHZ-UHFFFAOYSA-N
MW552.68 g/mol
LogP3.88
Rot. Bonds9

About N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 53262025) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-ethyl-1-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID53262025
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC NameN-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C31H36N8O2/c1-4-25-30-26(9-6-10-27(30)39(35-25)21-23-8-5-7-22(2)33-23)34-31(40)28-20-32-29-19-24(11-12-38(28)29)41-18-17-37-15-13-36(3)14-16-37/h5-12,19-20H,4,13-18,21H2,1-3H3,(H,34,40)
InChIKeyMTMQYQXOCXQCHZ-UHFFFAOYSA-N
XLogP3.88
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-1-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (CID 53262025) is N-[3-ethyl-1-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12.
What is the InChIKey of N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is MTMQYQXOCXQCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-4-25-30-26(9-6-10-27(30)39(35-25)21-23-8-5-7-22(2)33-23)34-31(40)28-20-32-29-19-24(11-12-38(28)29)41-18-17-37-15-13-36(3)14-16-37/h5-12,19-20H,4,13-18,21H2,1-3H3,(H,34,40).
What are the key properties of N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 53262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).