(6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide

C55H63F3N12O3S — CID 167147673

About (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 167147673) has the molecular formula C55H63F3N12O3S and a molecular weight of 1029.25 g/mol. Its IUPAC name is (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 167147673
• Molecular Formula: C55H63F3N12O3S
• Molecular Weight: 1029.25 g/mol
• Exact Mass: 1028.48
• IUPAC Name: (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](NC(=O)CCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H63F3N12O3S/c1-36-48(74-35-61-36)42-14-9-39(10-15-42)33-60-50(72)43-31-54(22-23-54)34-69(43)51(73)49(53(2,3)4)62-47(71)21-24-66-27-29-68(30-28-66)44-16-11-38(32-59-44)6-5-37-7-12-40(13-8-37)41-19-25-67(26-20-41)46-18-17-45-63-64-52(55(56,57)58)70(45)65-46/h7-16,32,35,41,43,49H,17-31,33-34H2,1-4H3,(H,60,72)(H,62,71)/t43-,49+/m0/s1
• InChIKey: OKKOJLKVAKIIKL-UVALKFIISA-N
• XLogP: 7.25
• TPSA: 157.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.25
LogP ≤ 5	7.25
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 (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 167147673) is (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](NC(=O)CCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is OKKOJLKVAKIIKL-UVALKFIISA-N. The full InChI is InChI=1S/C55H63F3N12O3S/c1-36-48(74-35-61-36)42-14-9-39(10-15-42)33-60-50(72)43-31-54(22-23-54)34-69(43)51(73)49(53(2,3)4)62-47(71)21-24-66-27-29-68(30-28-66)44-16-11-38(32-59-44)6-5-37-7-12-40(13-8-37)41-19-25-67(26-20-41)46-18-17-45-63-64-52(55(56,57)58)70(45)65-46/h7-16,32,35,41,43,49H,17-31,33-34H2,1-4H3,(H,60,72)(H,62,71)/t43-,49+/m0/s1.

What are the key properties of (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 1029.25 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 167147673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).