3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid

C28H34F3N7O4 — CID 170340243

IUPAC3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)CCC(C(F)(F)F)NC3=O)cc2n1)C1CCC(C)CC1
InChIInChI=1S/C28H34F3N7O4/c1-3-37-20(9-11-32-37)24(39)36-23(18-6-4-16(2)5-7-18)19-15-38-22(34-19)12-17(14-33-38)13-27(26(41)42)10-8-21(28(29,30)31)35-25(27)40/h9,11-12,14-16,18,21,23H,3-8,10,13H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)/t16?,18?,21?,23-,27?/m0/s1
InChIKeyFJGBFYLTCNUVOF-IKXOFGNTSA-N
MW589.62 g/mol
LogP3.70
Rot. Bonds8

About 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid

3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 170340243) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID170340243
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Name3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)CCC(C(F)(F)F)NC3=O)cc2n1)C1CCC(C)CC1
InChIInChI=1S/C28H34F3N7O4/c1-3-37-20(9-11-32-37)24(39)36-23(18-6-4-16(2)5-7-18)19-15-38-22(34-19)12-17(14-33-38)13-27(26(41)42)10-8-21(28(29,30)31)35-25(27)40/h9,11-12,14-16,18,21,23H,3-8,10,13H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)/t16?,18?,21?,23-,27?/m0/s1
InChIKeyFJGBFYLTCNUVOF-IKXOFGNTSA-N
XLogP3.70
TPSA143.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid (CID 170340243) is 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)O)CCC(C(F)(F)F)NC3=O)cc2n1)C1CCC(C)CC1.
What is the InChIKey of 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is FJGBFYLTCNUVOF-IKXOFGNTSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-3-37-20(9-11-32-37)24(39)36-23(18-6-4-16(2)5-7-18)19-15-38-22(34-19)12-17(14-33-38)13-27(26(41)42)10-8-21(28(29,30)31)35-25(27)40/h9,11-12,14-16,18,21,23H,3-8,10,13H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)/t16?,18?,21?,23-,27?/m0/s1.
What are the key properties of 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid?
3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 589.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 170340243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).