N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide

C66H67ClN16O6S — CID 166554791

About N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide

N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (PubChem CID 166554791) has the molecular formula C66H67ClN16O6S and a molecular weight of 1247.89 g/mol. Its IUPAC name is N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 166554791
• Molecular Formula: C66H67ClN16O6S
• Molecular Weight: 1247.89 g/mol
• Exact Mass: 1246.48
• IUPAC Name: N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCNC(=O)c3ccc(Cn4cc([C@H]5C[C@H]5c5ccc(Cc6nc(C(=O)N[C@H]7COc8ccccc8N(C)C7=O)n[nH]6)cc5)cn4)nn3)c2)C[C@@H]1C
• InChI: InChI=1S/C66H67ClN16O6S/c1-37-20-44(67)22-50(47-16-18-68-55-23-46(90-60(47)55)34-83-64(86)51-25-52(51)65(83)87)53(37)35-82-38(2)28-79(29-39(82)3)30-41-26-70-80(31-41)19-7-17-69-62(84)54-15-14-45(74-75-54)33-81-32-43(27-71-81)49-24-48(49)42-12-10-40(11-13-42)21-59-73-61(77-76-59)63(85)72-56-36-89-58-9-6-5-8-57(58)78(4)66(56)88/h5-6,8-16,18,20,22-23,26-27,31-32,38-39,48-49,51-52,56H,7,17,19,21,24-25,28-30,33-36H2,1-4H3,(H,69,84)(H,72,85)(H,73,76,77)/t38-,39-,48-,49+,51?,52?,56-/m0/s1
• InChIKey: VSACDGNFEGSUJU-CHUOHIQCSA-N
• XLogP: 7.71
• TPSA: 247.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.89
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The IUPAC name of N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (CID 166554791) is N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCNC(=O)c3ccc(Cn4cc([C@H]5C[C@H]5c5ccc(Cc6nc(C(=O)N[C@H]7COc8ccccc8N(C)C7=O)n[nH]6)cc5)cn4)nn3)c2)C[C@@H]1C.

What is the InChIKey of N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

The InChIKey is VSACDGNFEGSUJU-CHUOHIQCSA-N. The full InChI is InChI=1S/C66H67ClN16O6S/c1-37-20-44(67)22-50(47-16-18-68-55-23-46(90-60(47)55)34-83-64(86)51-25-52(51)65(83)87)53(37)35-82-38(2)28-79(29-39(82)3)30-41-26-70-80(31-41)19-7-17-69-62(84)54-15-14-45(74-75-54)33-81-32-43(27-71-81)49-24-48(49)42-12-10-40(11-13-42)21-59-73-61(77-76-59)63(85)72-56-36-89-58-9-6-5-8-57(58)78(4)66(56)88/h5-6,8-16,18,20,22-23,26-27,31-32,38-39,48-49,51-52,56H,7,17,19,21,24-25,28-30,33-36H2,1-4H3,(H,69,84)(H,72,85)(H,73,76,77)/t38-,39-,48-,49+,51?,52?,56-/m0/s1.

What are the key properties of N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide?

N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 1247.89 g/mol, XLogP of 7.71, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(3S,5S)-4-[[4-chloro-2-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[(1S,2R)-2-[4-[[3-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]cyclopropyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 166554791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).