6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

C96H138F6N22O26 — CID 171557763

About 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (PubChem CID 171557763) has the molecular formula C96H138F6N22O26 and a molecular weight of 2130.28 g/mol. Its IUPAC name is 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
• PubChem CID: 171557763
• Molecular Formula: C96H138F6N22O26
• Molecular Weight: 2130.28 g/mol
• Exact Mass: 2129.01
• IUPAC Name: 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
• SMILES: CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)N(CCCOCCOCCOCCOCCNC(=O)CCCc6cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]7OC[C@H](Nc8cncc(C(F)(F)F)n8)[C@@H](O)[C@H]7O)COCCC(=O)NCCOCCOCCOCCOC[C@H]7OCC(Nc8cncc(C(F)(F)F)n8)[C@@H](O)[C@H]7O)nn6)C[C@@H]5C4)nc3)nc2N1Cc1cccnc1C#N
• InChI: InChI=1S/C96H138F6N22O26/c1-94(2)90(133)71-13-14-72(115-91(71)124(94)56-66-9-7-17-106-73(66)49-103)67-50-110-92(111-51-67)120-23-24-123-70(58-120)59-121(93(123)134)21-8-25-135-31-35-139-39-40-140-36-32-136-28-18-107-82(125)12-6-10-68-57-122(119-118-68)22-5-3-4-11-85(128)112-69(60-145-26-15-83(126)108-19-29-137-33-37-141-41-43-143-45-47-147-64-76-88(131)86(129)74(62-149-76)113-80-54-104-52-78(116-80)95(97,98)99)61-146-27-16-84(127)109-20-30-138-34-38-142-42-44-144-46-48-148-65-77-89(132)87(130)75(63-150-77)114-81-55-105-53-79(117-81)96(100,101)102/h7,9,13-14,17,50-55,57,69-70,74-77,86-89,129-132H,3-6,8,10-12,15-16,18-48,56,58-65H2,1-2H3,(H,107,125)(H,108,126)(H,109,127)(H,112,128)(H,113,116)(H,114,117)/t69?,70-,74-,75?,76+,77+,86+,87+,88-,89-/m0/s1
• InChIKey: ZVLQROOHSIKQST-XUDNJSIUSA-N
• XLogP: 1.94
• TPSA: 573.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 73
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.28
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?

The IUPAC name of 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (CID 171557763) is 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.

What is the SMILES notation for 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?

The canonical SMILES for 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)N(CCCOCCOCCOCCOCCNC(=O)CCCc6cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]7OC[C@H](Nc8cncc(C(F)(F)F)n8)[C@@H](O)[C@H]7O)COCCC(=O)NCCOCCOCCOCCOC[C@H]7OCC(Nc8cncc(C(F)(F)F)n8)[C@@H](O)[C@H]7O)nn6)C[C@@H]5C4)nc3)nc2N1Cc1cccnc1C#N.

What is the InChIKey of 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?

The InChIKey is ZVLQROOHSIKQST-XUDNJSIUSA-N. The full InChI is InChI=1S/C96H138F6N22O26/c1-94(2)90(133)71-13-14-72(115-91(71)124(94)56-66-9-7-17-106-73(66)49-103)67-50-110-92(111-51-67)120-23-24-123-70(58-120)59-121(93(123)134)21-8-25-135-31-35-139-39-40-140-36-32-136-28-18-107-82(125)12-6-10-68-57-122(119-118-68)22-5-3-4-11-85(128)112-69(60-145-26-15-83(126)108-19-29-137-33-37-141-41-43-143-45-47-147-64-76-88(131)86(129)74(62-149-76)113-80-54-104-52-78(116-80)95(97,98)99)61-146-27-16-84(127)109-20-30-138-34-38-142-42-44-144-46-48-148-65-77-89(132)87(130)75(63-150-77)114-81-55-105-53-79(117-81)96(100,101)102/h7,9,13-14,17,50-55,57,69-70,74-77,86-89,129-132H,3-6,8,10-12,15-16,18-48,56,58-65H2,1-2H3,(H,107,125)(H,108,126)(H,109,127)(H,112,128)(H,113,116)(H,114,117)/t69?,70-,74-,75?,76+,77+,86+,87+,88-,89-/m0/s1.

What are the key properties of 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?

6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide has a molecular weight of 2130.28 g/mol, XLogP of 1.94, 73 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2-[2-[2-[2-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]triazol-1-yl]-N-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 171557763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).