2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid

C27H21ClN4O5 — CID 59335668

IUPAC2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccoc2)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN4O5/c28-20-5-3-19(4-6-20)22-9-10-25-29-24(14-32(25)31-22)26(33)30-23(27(34)35)13-17-1-7-21(8-2-17)37-16-18-11-12-36-15-18/h1-12,14-15,23H,13,16H2,(H,30,33)(H,34,35)
InChIKeyUVSNQLRKCMCGRP-UHFFFAOYSA-N
MW516.94 g/mol
LogP4.65
Rot. Bonds9

About 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid

2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid (PubChem CID 59335668) has the molecular formula C27H21ClN4O5 and a molecular weight of 516.94 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid
PubChem CID59335668
Molecular FormulaC27H21ClN4O5
Molecular Weight516.94 g/mol
Exact Mass516.12
IUPAC Name2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccoc2)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN4O5/c28-20-5-3-19(4-6-20)22-9-10-25-29-24(14-32(25)31-22)26(33)30-23(27(34)35)13-17-1-7-21(8-2-17)37-16-18-11-12-36-15-18/h1-12,14-15,23H,13,16H2,(H,30,33)(H,34,35)
InChIKeyUVSNQLRKCMCGRP-UHFFFAOYSA-N
XLogP4.65
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid (CID 59335668) is 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(OCc2ccoc2)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid?
The InChIKey is UVSNQLRKCMCGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O5/c28-20-5-3-19(4-6-20)22-9-10-25-29-24(14-32(25)31-22)26(33)30-23(27(34)35)13-17-1-7-21(8-2-17)37-16-18-11-12-36-15-18/h1-12,14-15,23H,13,16H2,(H,30,33)(H,34,35).
What are the key properties of 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid?
2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid has a molecular weight of 516.94 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-[4-(furan-3-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 59335668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).