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

C25H29F7N8O3 — CID 157031496

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

2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 157031496) has the molecular formula C25H29F7N8O3 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 157031496
• Molecular Formula: C25H29F7N8O3
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide
• SMILES: CC(F)(F)CCn1ncnc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H29F7N8O3/c1-23(26,27)8-9-39-20(33-13-35-39)22(43)38-19(14-2-5-24(28,29)6-3-14)16-12-40-17(36-16)10-15(11-34-40)21(42)37-18(41)4-7-25(30,31)32/h10-14,19,21,42H,2-9H2,1H3,(H,37,41)(H,38,43)/t19-,21+/m0/s1
• InChIKey: YDCDTBSAUASOAM-PZJWPPBQSA-N
• XLogP: 4.11
• TPSA: 139.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	4.11
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 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 157031496) is 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide is CC(F)(F)CCn1ncnc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is YDCDTBSAUASOAM-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H29F7N8O3/c1-23(26,27)8-9-39-20(33-13-35-39)22(43)38-19(14-2-5-24(28,29)6-3-14)16-12-40-17(36-16)10-15(11-34-40)21(42)37-18(41)4-7-25(30,31)32/h10-14,19,21,42H,2-9H2,1H3,(H,37,41)(H,38,43)/t19-,21+/m0/s1.

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

2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 622.55 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluorobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 157031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).