[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium

C25H28F6N7O3+ — CID 154642663

IUPAC[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium
SMILES[H]/N=C(C(=C\[OH2+])/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C1(F)CC1
InChIInChI=1S/C25H27F6N7O3/c26-23(5-6-23)20(32)15(12-39)21(40)36-19(14-1-3-24(27,28)4-2-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,1-6,9,11H2,(H,35,41)(H,36,40)/p+1/b15-12+,32-20-/t17-,19-/m0/s1
InChIKeyLAYPILWHXXWLBT-YUEROWNISA-O
MW588.53 g/mol
LogP3.30
Rot. Bonds8

About [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium

[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium (PubChem CID 154642663) has the molecular formula C25H28F6N7O3+ and a molecular weight of 588.53 g/mol. Its IUPAC name is [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium.

Molecular Properties

Compound Name[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium
PubChem CID154642663
Molecular FormulaC25H28F6N7O3+
Molecular Weight588.53 g/mol
Exact Mass588.22
IUPAC Name[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium
SMILES[H]/N=C(C(=C\[OH2+])/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C1(F)CC1
InChIInChI=1S/C25H27F6N7O3/c26-23(5-6-23)20(32)15(12-39)21(40)36-19(14-1-3-24(27,28)4-2-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,1-6,9,11H2,(H,35,41)(H,36,40)/p+1/b15-12+,32-20-/t17-,19-/m0/s1
InChIKeyLAYPILWHXXWLBT-YUEROWNISA-O
XLogP3.30
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium?
The IUPAC name of [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium (CID 154642663) is [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium.
What is the SMILES notation for [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium?
The canonical SMILES for [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium is [H]/N=C(C(=C\[OH2+])/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C1(F)CC1.
What is the InChIKey of [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium?
The InChIKey is LAYPILWHXXWLBT-YUEROWNISA-O. The full InChI is InChI=1S/C25H27F6N7O3/c26-23(5-6-23)20(32)15(12-39)21(40)36-19(14-1-3-24(27,28)4-2-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,1-6,9,11H2,(H,35,41)(H,36,40)/p+1/b15-12+,32-20-/t17-,19-/m0/s1.
What are the key properties of [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium?
[(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium has a molecular weight of 588.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-3-(1-fluorocyclopropyl)-3-iminoprop-1-enyl]oxidanium is sourced from PubChem (CID 154642663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).