1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

C62H71F3N8O13 — CID 166555789

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 166555789) has the molecular formula C62H71F3N8O13 and a molecular weight of 1193.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 166555789
• Molecular Formula: C62H71F3N8O13
• Molecular Weight: 1193.29 g/mol
• Exact Mass: 1192.51
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccc(CNC(=O)COCCOCCOCCOCC(C)(C)c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3n2CC(O)CO)cc1
• InChI: InChI=1S/C62H71F3N8O13/c1-59(2,51-30-43-29-47(46(63)32-48(43)73(51)34-45(75)35-74)68-58(79)61(17-18-61)44-14-15-49-50(31-44)86-62(64,65)85-49)38-84-28-26-82-24-23-81-25-27-83-36-52(76)66-33-41-9-12-42(13-10-41)56-54-55(69-70(56)3)57(78)72(39-67-54)37-60(80)19-21-71(22-20-60)53(77)16-11-40-7-5-4-6-8-40/h4-10,12-15,29-32,39,45,74-75,80H,11,16-28,33-38H2,1-3H3,(H,66,76)(H,68,79)
• InChIKey: BSJVABJUSVPJBO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 252.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.29
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide (CID 166555789) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccc(CNC(=O)COCCOCCOCCOCC(C)(C)c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3n2CC(O)CO)cc1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is BSJVABJUSVPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71F3N8O13/c1-59(2,51-30-43-29-47(46(63)32-48(43)73(51)34-45(75)35-74)68-58(79)61(17-18-61)44-14-15-49-50(31-44)86-62(64,65)85-49)38-84-28-26-82-24-23-81-25-27-83-36-52(76)66-33-41-9-12-42(13-10-41)56-54-55(69-70(56)3)57(78)72(39-67-54)37-60(80)19-21-71(22-20-60)53(77)16-11-40-7-5-4-6-8-40/h4-10,12-15,29-32,39,45,74-75,80H,11,16-28,33-38H2,1-3H3,(H,66,76)(H,68,79).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 1193.29 g/mol, XLogP of 5.88, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydroxypropyl)-6-fluoro-2-[1-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166555789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).