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

C24H28F6N8O3 — CID 157030629

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 157030629) has the molecular formula C24H28F6N8O3 and a molecular weight of 590.53 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]-2-(3-fluoropropyl)-1,2,4-triazole-3-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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 157030629
• Molecular Formula: C24H28F6N8O3
• Molecular Weight: 590.53 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3ncnn3CCCF)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C24H28F6N8O3/c25-8-1-9-37-20(31-13-33-37)22(41)36-19(14-2-5-23(26,27)6-3-14)16-12-38-17(34-16)10-15(11-32-38)21(40)35-18(39)4-7-24(28,29)30/h10-14,19,21,40H,1-9H2,(H,35,39)(H,36,41)/t19-,21+/m0/s1
• InChIKey: LFAGMOWYOWMWIB-PZJWPPBQSA-N
• XLogP: 3.43
• TPSA: 139.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	3.43
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]-2-(3-fluoropropyl)-1,2,4-triazole-3-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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide (CID 157030629) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-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]-2-(3-fluoropropyl)-1,2,4-triazole-3-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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide is O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3ncnn3CCCF)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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is LFAGMOWYOWMWIB-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H28F6N8O3/c25-8-1-9-37-20(31-13-33-37)22(41)36-19(14-2-5-23(26,27)6-3-14)16-12-38-17(34-16)10-15(11-32-38)21(40)35-18(39)4-7-24(28,29)30/h10-14,19,21,40H,1-9H2,(H,35,39)(H,36,41)/t19-,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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 590.53 g/mol, XLogP of 3.43, 11 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]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 157030629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).