methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

C28H35F2N7O4 — CID 170340127

IUPACmethyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)OC)CC(F)(F)CNC3=O)cc2n1)C1CCC(C)CC1
InChIInChI=1S/C28H35F2N7O4/c1-4-36-21(9-10-32-36)24(38)35-23(19-7-5-17(2)6-8-19)20-14-37-22(34-20)11-18(13-33-37)12-27(26(40)41-3)15-28(29,30)16-31-25(27)39/h9-11,13-14,17,19,23H,4-8,12,15-16H2,1-3H3,(H,31,39)(H,35,38)/t17?,19?,23-,27?/m0/s1
InChIKeyBJQWHBNBTHPSBN-SWCWTVKRSA-N
MW571.63 g/mol
LogP3.10
Rot. Bonds8

About methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170340127) has the molecular formula C28H35F2N7O4 and a molecular weight of 571.63 g/mol. Its IUPAC name is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
PubChem CID170340127
Molecular FormulaC28H35F2N7O4
Molecular Weight571.63 g/mol
Exact Mass571.27
IUPAC Namemethyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
SMILESCCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)OC)CC(F)(F)CNC3=O)cc2n1)C1CCC(C)CC1
InChIInChI=1S/C28H35F2N7O4/c1-4-36-21(9-10-32-36)24(38)35-23(19-7-5-17(2)6-8-19)20-14-37-22(34-20)11-18(13-33-37)12-27(26(40)41-3)15-28(29,30)16-31-25(27)39/h9-11,13-14,17,19,23H,4-8,12,15-16H2,1-3H3,(H,31,39)(H,35,38)/t17?,19?,23-,27?/m0/s1
InChIKeyBJQWHBNBTHPSBN-SWCWTVKRSA-N
XLogP3.10
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170340127) is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2ncc(CC3(C(=O)OC)CC(F)(F)CNC3=O)cc2n1)C1CCC(C)CC1.
What is the InChIKey of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is BJQWHBNBTHPSBN-SWCWTVKRSA-N. The full InChI is InChI=1S/C28H35F2N7O4/c1-4-36-21(9-10-32-36)24(38)35-23(19-7-5-17(2)6-8-19)20-14-37-22(34-20)11-18(13-33-37)12-27(26(40)41-3)15-28(29,30)16-31-25(27)39/h9-11,13-14,17,19,23H,4-8,12,15-16H2,1-3H3,(H,31,39)(H,35,38)/t17?,19?,23-,27?/m0/s1.
What are the key properties of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?
methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).