(4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide

C50H61F3N10O7S — CID 165066971

About (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide

(4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide (PubChem CID 165066971) has the molecular formula C50H61F3N10O7S and a molecular weight of 1003.16 g/mol. Its IUPAC name is (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 165066971
• Molecular Formula: C50H61F3N10O7S
• Molecular Weight: 1003.16 g/mol
• Exact Mass: 1002.44
• IUPAC Name: (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C50H61F3N10O7S/c1-30(2)45(41-25-31(3)60-70-41)48(67)62-28-37(64)26-40(62)47(66)56-39(35-7-9-36(10-8-35)46-32(4)55-29-71-46)27-44(65)54-19-24-68-22-5-6-23-69-38-13-11-33(12-14-38)34-17-20-61(21-18-34)43-16-15-42-57-58-49(50(51,52)53)63(42)59-43/h7-14,25,29-30,34,37,39-40,45,64H,5-6,15-24,26-28H2,1-4H3,(H,54,65)(H,56,66)/t37-,39+,40?,45-/m1/s1
• InChIKey: SCYKQEZPCOPLPK-SDAAJDBASA-N
• XLogP: 6.95
• TPSA: 202.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.16
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide (CID 165066971) is (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@@H](CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide?

The InChIKey is SCYKQEZPCOPLPK-SDAAJDBASA-N. The full InChI is InChI=1S/C50H61F3N10O7S/c1-30(2)45(41-25-31(3)60-70-41)48(67)62-28-37(64)26-40(62)47(66)56-39(35-7-9-36(10-8-35)46-32(4)55-29-71-46)27-44(65)54-19-24-68-22-5-6-23-69-38-13-11-33(12-14-38)34-17-20-61(21-18-34)43-16-15-42-57-58-49(50(51,52)53)63(42)59-43/h7-14,25,29-30,34,37,39-40,45,64H,5-6,15-24,26-28H2,1-4H3,(H,54,65)(H,56,66)/t37-,39+,40?,45-/m1/s1.

What are the key properties of (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide?

(4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 1003.16 g/mol, XLogP of 6.95, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethylamino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).