N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C51H65F4N11O7S — CID 164821658

About N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 164821658) has the molecular formula C51H65F4N11O7S and a molecular weight of 1052.21 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 164821658
• Molecular Formula: C51H65F4N11O7S
• Molecular Weight: 1052.21 g/mol
• Exact Mass: 1051.47
• IUPAC Name: N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)N(N)C(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H65F4N11O7S/c1-31-43(74-30-58-31)35-9-7-34(8-10-35)38(65(56)45(69)39-27-36(67)29-64(39)46(70)44(49(2,3)4)59-48(71)50(52)19-20-50)28-42(68)57-21-26-72-24-5-6-25-73-37-13-11-32(12-14-37)33-17-22-63(23-18-33)41-16-15-40-60-61-47(51(53,54)55)66(40)62-41/h7-14,30,33,36,38-39,44,67H,5-6,15-29,56H2,1-4H3,(H,57,68)(H,59,71)/t36-,38-,39?,44-/m1/s1
• InChIKey: MOJTWOJYRGPJSK-LFTIIBEDSA-N
• XLogP: 5.84
• TPSA: 222.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.21
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 164821658) is N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is Cc1ncsc1-c1ccc([C@@H](CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)N(N)C(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is MOJTWOJYRGPJSK-LFTIIBEDSA-N. The full InChI is InChI=1S/C51H65F4N11O7S/c1-31-43(74-30-58-31)35-9-7-34(8-10-35)38(65(56)45(69)39-27-36(67)29-64(39)46(70)44(49(2,3)4)59-48(71)50(52)19-20-50)28-42(68)57-21-26-72-24-5-6-25-73-37-13-11-32(12-14-37)33-17-22-63(23-18-33)41-16-15-40-60-61-47(51(53,54)55)66(40)62-41/h7-14,30,33,36,38-39,44,67H,5-6,15-29,56H2,1-4H3,(H,57,68)(H,59,71)/t36-,38-,39?,44-/m1/s1.

What are the key properties of N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 1052.21 g/mol, XLogP of 5.84, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-2-[amino-[(1R)-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]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164821658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).