(2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H61F3N10O4S — CID 167147660

About (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167147660) has the molecular formula C55H61F3N10O4S and a molecular weight of 1015.22 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167147660
• Molecular Formula: C55H61F3N10O4S
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.46
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCC(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)CC3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H61F3N10O4S/c1-34-30-44(50(70)59-31-38-10-14-41(15-11-38)47-35(2)60-33-73-47)67(32-34)52(72)48(54(3,4)5)61-49(69)42-16-18-43(19-17-42)51(71)66-26-22-37(23-27-66)7-6-36-8-12-39(13-9-36)40-24-28-65(29-25-40)46-21-20-45-62-63-53(55(56,57)58)68(45)64-46/h8-19,33-34,37,40,44,48H,20-32H2,1-5H3,(H,59,70)(H,61,69)/t34?,44-,48+/m0/s1
• InChIKey: BRWZJPNXOGPRMN-AOZVDEKISA-N
• XLogP: 8.32
• TPSA: 158.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167147660) is (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCC(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)CC3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BRWZJPNXOGPRMN-AOZVDEKISA-N. The full InChI is InChI=1S/C55H61F3N10O4S/c1-34-30-44(50(70)59-31-38-10-14-41(15-11-38)47-35(2)60-33-73-47)67(32-34)52(72)48(54(3,4)5)61-49(69)42-16-18-43(19-17-42)51(71)66-26-22-37(23-27-66)7-6-36-8-12-39(13-9-36)40-24-28-65(29-25-40)46-21-20-45-62-63-53(55(56,57)58)68(45)64-46/h8-19,33-34,37,40,44,48H,20-32H2,1-5H3,(H,59,70)(H,61,69)/t34?,44-,48+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1015.22 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]piperidine-1-carbonyl]benzoyl]amino]butanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).