1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

C57H58F2N8O10S — CID 167271359

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 167271359) has the molecular formula C57H58F2N8O10S and a molecular weight of 1085.20 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 167271359
• Molecular Formula: C57H58F2N8O10S
• Molecular Weight: 1085.20 g/mol
• Exact Mass: 1084.40
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(S(=O)NCCOCCOCC(=O)NCc2ccc(-c3ccc4c(=O)n(CC5(O)CCN(C(=O)CCc6ccccc6)CC5)cnn34)cc2)c1
• InChI: InChI=1S/C57H58F2N8O10S/c1-38-10-20-49(64-54(71)56(22-23-56)43-16-19-47-48(33-43)77-57(58,59)76-47)63-52(38)42-8-5-9-44(32-42)78(73)62-26-29-74-30-31-75-35-50(68)60-34-40-11-14-41(15-12-40)45-17-18-46-53(70)66(37-61-67(45)46)36-55(72)24-27-65(28-25-55)51(69)21-13-39-6-3-2-4-7-39/h2-12,14-20,32-33,37,62,72H,13,21-31,34-36H2,1H3,(H,60,68)(H,63,64,71)
• InChIKey: ZRFLJNZEOHKTRY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 216.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.20
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 167271359) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(S(=O)NCCOCCOCC(=O)NCc2ccc(-c3ccc4c(=O)n(CC5(O)CCN(C(=O)CCc6ccccc6)CC5)cnn34)cc2)c1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is ZRFLJNZEOHKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F2N8O10S/c1-38-10-20-49(64-54(71)56(22-23-56)43-16-19-47-48(33-43)77-57(58,59)76-47)63-52(38)42-8-5-9-44(32-42)78(73)62-26-29-74-30-31-75-35-50(68)60-34-40-11-14-41(15-12-40)45-17-18-46-53(70)66(37-61-67(45)46)36-55(72)24-27-65(28-25-55)51(69)21-13-39-6-3-2-4-7-39/h2-12,14-20,32-33,37,62,72H,13,21-31,34-36H2,1H3,(H,60,68)(H,63,64,71).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 1085.20 g/mol, XLogP of 6.47, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[3-[2-[2-[2-[[4-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylsulfinamoyl]phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167271359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).