5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid

C30H37ClFN5O4 — CID 123985836

IUPAC5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)c(Cl)c4)cc(C(C)C)c3n2)C(C)(C)C1
InChIInChI=1S/C30H37ClFN5O4/c1-6-19(8-7-9-26(38)39)28(40)35-12-13-36(30(4,5)17-35)29(41)25-16-37-27(33-25)21(18(2)3)15-24(34-37)20-10-11-23(32)22(31)14-20/h10-11,14-16,18-19H,6-9,12-13,17H2,1-5H3,(H,38,39)
InChIKeyFBANYHQWLUMDTN-UHFFFAOYSA-N
MW586.11 g/mol
LogP5.66
Rot. Bonds9

About 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid

5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid (PubChem CID 123985836) has the molecular formula C30H37ClFN5O4 and a molecular weight of 586.11 g/mol. Its IUPAC name is 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid.

Molecular Properties

Compound Name5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid
PubChem CID123985836
Molecular FormulaC30H37ClFN5O4
Molecular Weight586.11 g/mol
Exact Mass585.25
IUPAC Name5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)c(Cl)c4)cc(C(C)C)c3n2)C(C)(C)C1
InChIInChI=1S/C30H37ClFN5O4/c1-6-19(8-7-9-26(38)39)28(40)35-12-13-36(30(4,5)17-35)29(41)25-16-37-27(33-25)21(18(2)3)15-24(34-37)20-10-11-23(32)22(31)14-20/h10-11,14-16,18-19H,6-9,12-13,17H2,1-5H3,(H,38,39)
InChIKeyFBANYHQWLUMDTN-UHFFFAOYSA-N
XLogP5.66
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid with MolForge

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Related Compounds

4-[[8-(1,1-Dimethylethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]carbonyl]-3,3-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
CID 117977940
Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
4-[4-[6-(4-Fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxobutanoic acid
CID 155534488
4-[4-[6,8-Bis(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 117990884
4-(6-chloroimidazo[1,2-b]pyridazine-3-carbonyl)-N-cyclohexyl-N-ethylbenzamide
CID 46847215
2-[4-[4-[2-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695736
2-[4-[4-[2-[(2-Chloro-6-fluorophenyl)methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695863
US10077269, Example 34
CID 118875377
US9884868, Example 139''
CID 122510881
[3-(6-Chloroimidazo[1,2-b]pyridazin-2-yl)piperidin-1-yl]-phenylmethanone
CID 155547896
(2R)-1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 117991201
6-[4-[2-(3,4-Dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid
CID 171343618

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid?
The IUPAC name of 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid (CID 123985836) is 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid.
What is the SMILES notation for 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid?
The canonical SMILES for 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid is CCC(CCCC(=O)O)C(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)c(Cl)c4)cc(C(C)C)c3n2)C(C)(C)C1.
What is the InChIKey of 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid?
The InChIKey is FBANYHQWLUMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O4/c1-6-19(8-7-9-26(38)39)28(40)35-12-13-36(30(4,5)17-35)29(41)25-16-37-27(33-25)21(18(2)3)15-24(34-37)20-10-11-23(32)22(31)14-20/h10-11,14-16,18-19H,6-9,12-13,17H2,1-5H3,(H,38,39).
What are the key properties of 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid?
5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid has a molecular weight of 586.11 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-(3-chloro-4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]heptanoic acid is sourced from PubChem (CID 123985836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).