(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C27H21ClN4O6 — CID 172741019

IUPAC(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(ON(Cc1ccoc1)[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN4O6/c28-20-5-3-19(4-6-20)22-9-10-25-29-23(15-31(25)30-22)27(36)38-32(14-18-11-12-37-16-18)24(26(34)35)13-17-1-7-21(33)8-2-17/h1-12,15-16,24,33H,13-14H2,(H,34,35)/t24-/m0/s1
InChIKeyJCGQULYPTSCGGO-DEOSSOPVSA-N
MW532.94 g/mol
LogP4.62
Rot. Bonds9

About (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 172741019) has the molecular formula C27H21ClN4O6 and a molecular weight of 532.94 g/mol. Its IUPAC name is (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID172741019
Molecular FormulaC27H21ClN4O6
Molecular Weight532.94 g/mol
Exact Mass532.11
IUPAC Name(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(ON(Cc1ccoc1)[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C27H21ClN4O6/c28-20-5-3-19(4-6-20)22-9-10-25-29-23(15-31(25)30-22)27(36)38-32(14-18-11-12-37-16-18)24(26(34)35)13-17-1-7-21(33)8-2-17/h1-12,15-16,24,33H,13-14H2,(H,34,35)/t24-/m0/s1
InChIKeyJCGQULYPTSCGGO-DEOSSOPVSA-N
XLogP4.62
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 172741019) is (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(ON(Cc1ccoc1)[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JCGQULYPTSCGGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21ClN4O6/c28-20-5-3-19(4-6-20)22-9-10-25-29-23(15-31(25)30-22)27(36)38-32(14-18-11-12-37-16-18)24(26(34)35)13-17-1-7-21(33)8-2-17/h1-12,15-16,24,33H,13-14H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 532.94 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 172741019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).