N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide

C25H27F7N8O3 — CID 157031593

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide (PubChem CID 157031593) has the molecular formula C25H27F7N8O3 and a molecular weight of 620.53 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide
• PubChem CID: 157031593
• Molecular Formula: C25H27F7N8O3
• Molecular Weight: 620.53 g/mol
• Exact Mass: 620.21
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3cnnn3CC3CC3(F)F)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C25H27F7N8O3/c26-23(27)4-1-13(2-5-23)20(37-22(43)17-10-33-38-39(17)11-15-8-24(15,28)29)16-12-40-18(35-16)7-14(9-34-40)21(42)36-19(41)3-6-25(30,31)32/h7,9-10,12-13,15,20-21,42H,1-6,8,11H2,(H,36,41)(H,37,43)/t15?,20-,21+/m0/s1
• InChIKey: FDBFJANEXMVTSW-JDGCJKAJSA-N
• XLogP: 3.72
• TPSA: 139.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide (CID 157031593) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3cnnn3CC3CC3(F)F)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide?

The InChIKey is FDBFJANEXMVTSW-JDGCJKAJSA-N. The full InChI is InChI=1S/C25H27F7N8O3/c26-23(27)4-1-13(2-5-23)20(37-22(43)17-10-33-38-39(17)11-15-8-24(15,28)29)16-12-40-18(35-16)7-14(9-34-40)21(42)36-19(41)3-6-25(30,31)32/h7,9-10,12-13,15,20-21,42H,1-6,8,11H2,(H,36,41)(H,37,43)/t15?,20-,21+/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide has a molecular weight of 620.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[(2,2-difluorocyclopropyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 157031593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).