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

C29H23ClN4O4 — CID 11995798

IUPAC(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-34(27)33-24)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyOYMSSMFARJWZGA-VWLOTQADSA-N
MW526.98 g/mol
LogP5.05
Rot. Bonds9

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

(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 11995798) has the molecular formula C29H23ClN4O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID11995798
Molecular FormulaC29H23ClN4O4
Molecular Weight526.98 g/mol
Exact Mass526.14
IUPAC Name(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-34(27)33-24)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyOYMSSMFARJWZGA-VWLOTQADSA-N
XLogP5.05
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 11995798) is (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)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]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is OYMSSMFARJWZGA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23ClN4O4/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-34(27)33-24)28(35)32-25(29(36)37)16-19-6-12-23(13-7-19)38-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 526.98 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 11995798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).