6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C56H66N14O7S — CID 170928259

About 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 170928259) has the molecular formula C56H66N14O7S and a molecular weight of 1082.32 g/mol. Its IUPAC name is 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 170928259
• Molecular Formula: C56H66N14O7S
• Molecular Weight: 1082.32 g/mol
• Exact Mass: 1081.51
• IUPAC Name: 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C#CC3CCN(C(=O)CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C56H66N14O7S/c1-33(37-18-20-38(21-19-37)50-34(2)60-32-78-50)61-53(74)43-27-39(71)30-70(43)55(76)51(56(3,4)5)64-46(72)13-10-14-47(73)69-25-23-35(24-26-69)15-16-36-17-22-44(58-29-36)63-45-28-42(48(66-65-45)54(75)57-6)62-41-12-9-11-40(49(41)77-8)52-59-31-68(7)67-52/h9,11-12,17-22,28-29,31-33,35,39,43,51,71H,10,13-14,23-27,30H2,1-8H3,(H,57,75)(H,61,74)(H,64,72)(H2,58,62,63,65)/t33-,39+,43+,51+/m0/s1/i6D3
• InChIKey: WJZCAUMDXCKZQR-SNAHYQHKSA-N
• XLogP: 6.08
• TPSA: 263.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.32
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 170928259) is 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C#CC3CCN(C(=O)CCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is WJZCAUMDXCKZQR-SNAHYQHKSA-N. The full InChI is InChI=1S/C56H66N14O7S/c1-33(37-18-20-38(21-19-37)50-34(2)60-32-78-50)61-53(74)43-27-39(71)30-70(43)55(76)51(56(3,4)5)64-46(72)13-10-14-47(73)69-25-23-35(24-26-69)15-16-36-17-22-44(58-29-36)63-45-28-42(48(66-65-45)54(75)57-6)62-41-12-9-11-40(49(41)77-8)52-59-31-68(7)67-52/h9,11-12,17-22,28-29,31-33,35,39,43,51,71H,10,13-14,23-27,30H2,1-8H3,(H,57,75)(H,61,74)(H,64,72)(H2,58,62,63,65)/t33-,39+,43+,51+/m0/s1/i6D3.

What are the key properties of 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 1082.32 g/mol, XLogP of 6.08, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[2-[1-[5-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]ethynyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 170928259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).