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

C65H63ClN16O6S — CID 166555785

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

N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (PubChem CID 166555785) has the molecular formula C65H63ClN16O6S and a molecular weight of 1231.84 g/mol. Its IUPAC name is N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 166555785
• Molecular Formula: C65H63ClN16O6S
• Molecular Weight: 1231.84 g/mol
• Exact Mass: 1230.45
• IUPAC Name: N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide
• SMILES: Cc1c(CC[C@@H]2CN(Cc3cnn(CCCNC(=O)c4ccc(Cn5cc(C#Cc6ccc(Cc7nc(C(=O)N[C@@H]8COc9ccccc9N(C)C8=O)n[nH]7)cc6)cn5)nn4)c3)C[C@@H](C)N2)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)C4CC4C3=O)sc12
• InChI: InChI=1S/C65H63ClN16O6S/c1-38-30-79(34-46(71-38)16-15-44-24-45(66)25-50(39(44)2)49-19-21-67-54-26-48(89-59(49)54)36-82-63(85)51-27-52(51)64(82)86)31-43-29-69-80(33-43)22-6-20-68-61(83)53-18-17-47(74-75-53)35-81-32-42(28-70-81)14-11-40-9-12-41(13-10-40)23-58-73-60(77-76-58)62(84)72-55-37-88-57-8-5-4-7-56(57)78(3)65(55)87/h4-5,7-10,12-13,17-19,21,24-26,28-29,32-33,38,46,51-52,55,71H,6,15-16,20,22-23,27,30-31,34-37H2,1-3H3,(H,68,83)(H,72,84)(H,73,76,77)/t38-,46-,51?,52?,55-/m1/s1
• InChIKey: WTLYMOJAGINQQS-TUOXGHHVSA-N
• XLogP: 6.54
• TPSA: 256.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.84
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide (CID 166555785) is N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide.

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

The canonical SMILES for N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is Cc1c(CC[C@@H]2CN(Cc3cnn(CCCNC(=O)c4ccc(Cn5cc(C#Cc6ccc(Cc7nc(C(=O)N[C@@H]8COc9ccccc9N(C)C8=O)n[nH]7)cc6)cn5)nn4)c3)C[C@@H](C)N2)cc(Cl)cc1-c1ccnc2cc(CN3C(=O)C4CC4C3=O)sc12.

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

The InChIKey is WTLYMOJAGINQQS-TUOXGHHVSA-N. The full InChI is InChI=1S/C65H63ClN16O6S/c1-38-30-79(34-46(71-38)16-15-44-24-45(66)25-50(39(44)2)49-19-21-67-54-26-48(89-59(49)54)36-82-63(85)51-27-52(51)64(82)86)31-43-29-69-80(33-43)22-6-20-68-61(83)53-18-17-47(74-75-53)35-81-32-42(28-70-81)14-11-40-9-12-41(13-10-40)23-58-73-60(77-76-58)62(84)72-55-37-88-57-8-5-4-7-56(57)78(3)65(55)87/h4-5,7-10,12-13,17-19,21,24-26,28-29,32-33,38,46,51-52,55,71H,6,15-16,20,22-23,27,30-31,34-37H2,1-3H3,(H,68,83)(H,72,84)(H,73,76,77)/t38-,46-,51?,52?,55-/m1/s1.

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

N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 1231.84 g/mol, XLogP of 6.54, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(3R,5R)-3-[2-[5-chloro-3-[2-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methylphenyl]ethyl]-5-methylpiperazin-1-yl]methyl]pyrazol-1-yl]propyl]-6-[[4-[2-[4-[[3-[[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]ethynyl]pyrazol-1-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 166555785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).