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

C57H67F3N12O3S — CID 167147704

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167147704) has the molecular formula C57H67F3N12O3S and a molecular weight of 1057.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-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-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167147704
• Molecular Formula: C57H67F3N12O3S
• Molecular Weight: 1057.30 g/mol
• Exact Mass: 1056.51
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2CCC(N3CCN(c4ccc(C#Cc5ccc(C6CCN(C7=Nn8c(nnc8C(F)(F)F)CC7)CC6)cc5)cn4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H67F3N12O3S/c1-37-50(76-36-63-37)43-16-11-40(12-17-43)35-62-53(74)46-6-5-27-71(46)54(75)51(56(2,3)4)64-52(73)44-18-20-45(21-19-44)68-30-32-70(33-31-68)47-22-13-39(34-61-47)8-7-38-9-14-41(15-10-38)42-25-28-69(29-26-42)49-24-23-48-65-66-55(57(58,59)60)72(48)67-49/h9-17,22,34,36,42,44-46,51H,5-6,18-21,23-33,35H2,1-4H3,(H,62,74)(H,64,73)/t44?,45?,46-,51+/m0/s1
• InChIKey: SMLTZZDCUNRBHU-ZMASYWPJSA-N
• XLogP: 8.03
• TPSA: 157.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.30
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-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-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167147704) is (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-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-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-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-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C2CCC(N3CCN(c4ccc(C#Cc5ccc(C6CCN(C7=Nn8c(nnc8C(F)(F)F)CC7)CC6)cc5)cn4)CC3)CC2)C(C)(C)C)cc1.

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

The InChIKey is SMLTZZDCUNRBHU-ZMASYWPJSA-N. The full InChI is InChI=1S/C57H67F3N12O3S/c1-37-50(76-36-63-37)43-16-11-40(12-17-43)35-62-53(74)46-6-5-27-71(46)54(75)51(56(2,3)4)64-52(73)44-18-20-45(21-19-44)68-30-32-70(33-31-68)47-22-13-39(34-61-47)8-7-38-9-14-41(15-10-38)42-25-28-69(29-26-42)49-24-23-48-65-66-55(57(58,59)60)72(48)67-49/h9-17,22,34,36,42,44-46,51H,5-6,18-21,23-33,35H2,1-4H3,(H,62,74)(H,64,73)/t44?,45?,46-,51+/m0/s1.

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1057.30 g/mol, XLogP of 8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[4-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]cyclohexanecarbonyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).