(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide

C23H24F8N8O3 — CID 154642688

IUPAC(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide
SMILES[H]/N=C(CC(F)(F)F)/C(=N\O)C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C23H24F8N8O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)18(37-42)13(32)6-22(26,27)28)14-9-39-16(34-14)5-11(7-33-39)8-38-10-15(23(29,30)31)35-20(38)41/h5,7,9,12,15,17,32,42H,1-4,6,8,10H2,(H,35,41)(H,36,40)/b32-13+,37-18+/t15-,17-/m0/s1
InChIKeyCLJAFVNNLCHZGA-USOSRWMUSA-N
MW612.48 g/mol
LogP3.97
Rot. Bonds8

About (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide

(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide (PubChem CID 154642688) has the molecular formula C23H24F8N8O3 and a molecular weight of 612.48 g/mol. Its IUPAC name is (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide.

Molecular Properties

Compound Name(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide
PubChem CID154642688
Molecular FormulaC23H24F8N8O3
Molecular Weight612.48 g/mol
Exact Mass612.18
IUPAC Name(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide
SMILES[H]/N=C(CC(F)(F)F)/C(=N\O)C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C23H24F8N8O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)18(37-42)13(32)6-22(26,27)28)14-9-39-16(34-14)5-11(7-33-39)8-38-10-15(23(29,30)31)35-20(38)41/h5,7,9,12,15,17,32,42H,1-4,6,8,10H2,(H,35,41)(H,36,40)/b32-13+,37-18+/t15-,17-/m0/s1
InChIKeyCLJAFVNNLCHZGA-USOSRWMUSA-N
XLogP3.97
TPSA148.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.48
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide?
The IUPAC name of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide (CID 154642688) is (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide.
What is the SMILES notation for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide?
The canonical SMILES for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide is [H]/N=C(CC(F)(F)F)/C(=N\O)C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide?
The InChIKey is CLJAFVNNLCHZGA-USOSRWMUSA-N. The full InChI is InChI=1S/C23H24F8N8O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)18(37-42)13(32)6-22(26,27)28)14-9-39-16(34-14)5-11(7-33-39)8-38-10-15(23(29,30)31)35-20(38)41/h5,7,9,12,15,17,32,42H,1-4,6,8,10H2,(H,35,41)(H,36,40)/b32-13+,37-18+/t15-,17-/m0/s1.
What are the key properties of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide?
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide has a molecular weight of 612.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide is sourced from PubChem (CID 154642688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).