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

C23H23F8N7O3 — CID 154987794

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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
SMILES[H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(F)(F)F
InChIInChI=1S/C23H23F8N7O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)13(10-39)18(32)23(29,30)31)14-8-38-16(34-14)5-11(6-33-38)7-37-9-15(22(26,27)28)35-20(37)41/h5-6,8,10,12,15,17,32,39H,1-4,7,9H2,(H,35,41)(H,36,40)/b13-10+,32-18-/t15-,17-/m0/s1
InChIKeyDMDIZUGVWPHWNK-RZSICECGSA-N
MW597.47 g/mol
LogP4.19
Rot. Bonds7

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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide

(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide (PubChem CID 154987794) has the molecular formula C23H23F8N7O3 and a molecular weight of 597.47 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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide.

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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
PubChem CID154987794
Molecular FormulaC23H23F8N7O3
Molecular Weight597.47 g/mol
Exact Mass597.17
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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
SMILES[H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(F)(F)F
InChIInChI=1S/C23H23F8N7O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)13(10-39)18(32)23(29,30)31)14-8-38-16(34-14)5-11(6-33-38)7-37-9-15(22(26,27)28)35-20(37)41/h5-6,8,10,12,15,17,32,39H,1-4,7,9H2,(H,35,41)(H,36,40)/b13-10+,32-18-/t15-,17-/m0/s1
InChIKeyDMDIZUGVWPHWNK-RZSICECGSA-N
XLogP4.19
TPSA135.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide with MolForge

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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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide?
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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide (CID 154987794) 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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide.
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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide?
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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide is [H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(F)(F)F.
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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide?
The InChIKey is DMDIZUGVWPHWNK-RZSICECGSA-N. The full InChI is InChI=1S/C23H23F8N7O3/c24-21(25)3-1-12(2-4-21)17(36-19(40)13(10-39)18(32)23(29,30)31)14-8-38-16(34-14)5-11(6-33-38)7-37-9-15(22(26,27)28)35-20(37)41/h5-6,8,10,12,15,17,32,39H,1-4,7,9H2,(H,35,41)(H,36,40)/b13-10+,32-18-/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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide?
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide has a molecular weight of 597.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide is sourced from PubChem (CID 154987794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).