N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

C24H26F5N7O3 — CID 167245836

About N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (PubChem CID 167245836) has the molecular formula C24H26F5N7O3 and a molecular weight of 555.51 g/mol. Its IUPAC name is N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
• PubChem CID: 167245836
• Molecular Formula: C24H26F5N7O3
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
• SMILES: N#C/C(=N\O)C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C24H26F5N7O3/c25-23(26)6-3-14(4-7-23)21(34-22(38)16(10-30)35-39)17-12-36-18(32-17)9-15(11-31-36)20(13-1-2-13)33-19(37)5-8-24(27,28)29/h9,11-14,20-21,39H,1-8H2,(H,33,37)(H,34,38)/b35-16+/t20?,21-/m0/s1
• InChIKey: SAWMFLDUBHRVBZ-CTVOGRSLSA-N
• XLogP: 3.98
• TPSA: 144.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The IUPAC name of N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (CID 167245836) is N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The canonical SMILES for N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is N#C/C(=N\O)C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The InChIKey is SAWMFLDUBHRVBZ-CTVOGRSLSA-N. The full InChI is InChI=1S/C24H26F5N7O3/c25-23(26)6-3-14(4-7-23)21(34-22(38)16(10-30)35-39)17-12-36-18(32-17)9-15(11-31-36)20(13-1-2-13)33-19(37)5-8-24(27,28)29/h9,11-14,20-21,39H,1-8H2,(H,33,37)(H,34,38)/b35-16+/t20?,21-/m0/s1.

What are the key properties of N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide has a molecular weight of 555.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 167245836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).