tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate

C47H56F3N9O3S — CID 164518256

About tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate

tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate (PubChem CID 164518256) has the molecular formula C47H56F3N9O3S and a molecular weight of 884.09 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate
• PubChem CID: 164518256
• Molecular Formula: C47H56F3N9O3S
• Molecular Weight: 884.09 g/mol
• Exact Mass: 883.42
• IUPAC Name: tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(N3CCC(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)CC3)CC2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C47H56F3N9O3S/c1-31-43(63-30-51-31)37-13-11-36(12-14-37)39(52-45(61)62-46(2,3)4)29-42(60)58-27-21-38(22-28-58)56-23-17-33(18-24-56)6-5-32-7-9-34(10-8-32)35-19-25-57(26-20-35)41-16-15-40-53-54-44(47(48,49)50)59(40)55-41/h7-14,30,33,35,38-39H,15-29H2,1-4H3,(H,52,61)/t39-/m0/s1
• InChIKey: VARMBQMLYYJMDP-KDXMTYKHSA-N
• XLogP: 8.43
• TPSA: 121.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.09
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
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 tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate (CID 164518256) is tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate is Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(N3CCC(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)CC3)CC2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate?

The InChIKey is VARMBQMLYYJMDP-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H56F3N9O3S/c1-31-43(63-30-51-31)37-13-11-36(12-14-37)39(52-45(61)62-46(2,3)4)29-42(60)58-27-21-38(22-28-58)56-23-17-33(18-24-56)6-5-32-7-9-34(10-8-32)35-19-25-57(26-20-35)41-16-15-40-53-54-44(47(48,49)50)59(40)55-41/h7-14,30,33,35,38-39H,15-29H2,1-4H3,(H,52,61)/t39-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate?

tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate has a molecular weight of 884.09 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-[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]piperidin-1-yl]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 164518256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).