tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate

About tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate

tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (PubChem CID 172551337) has the molecular formula C87H90F18N21O13P and a molecular weight of 2010.75 g/mol. Its IUPAC name is tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

Molecular Properties

Compound Name	tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
PubChem CID	172551337
Molecular Formula	C87H90F18N21O13P
Molecular Weight	2010.75 g/mol
Exact Mass	2009.65
IUPAC Name	tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
SMILES	CC(C)(C)C(OP(=O)(OC(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)(C(C)(C)C)C(C)(C)C)OC(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)(C(C)(C)C)C(C)(C)C)(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)C(C)(C)C
InChI	InChI=1S/C87H90F18N21O13P/c1-73(2,3)85(74(4,5)6,121-34-46(67(127)112-70(121)130)49-28-52(64-109-31-61(88)124(64)115-49)118-37-58(79(91,92)40-118)134-43-19-22-106-55(25-43)82(97,98)99)137-140(133,138-86(75(7,8)9,76(10,11)12)122-35-47(68(128)113-71(122)131)50-29-53(65-110-32-62(89)125(65)116-50)119-38-59(80(93,94)41-119)135-44-20-23-107-56(26-44)83(100,101)102)139-87(77(13,14)15,78(16,17)18)123-36-48(69(129)114-72(123)132)51-30-54(66-111-33-63(90)126(66)117-51)120-39-60(81(95,96)42-120)136-45-21-24-108-57(27-45)84(103,104)105/h19-36,58-60H,37-42H2,1-18H3,(H,112,127,130)(H,113,128,131)(H,114,129,132)/t58-,59-,60-/m0/s1
InChIKey	PAWOSIZTEWHDLA-RATTXREYSA-N
XLogP	15.53
TPSA	375.99 Å²
H-Bond Donors	3
H-Bond Acceptors	31
Rotatable Bonds	21
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.75
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The IUPAC name of tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate (CID 172551337) is tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate.

What is the SMILES notation for tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The canonical SMILES for tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is CC(C)(C)C(OP(=O)(OC(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)(C(C)(C)C)C(C)(C)C)OC(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)(C(C)(C)C)C(C)(C)C)(n1cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]c1=O)C(C)(C)C.

What is the InChIKey of tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

The InChIKey is PAWOSIZTEWHDLA-RATTXREYSA-N. The full InChI is InChI=1S/C87H90F18N21O13P/c1-73(2,3)85(74(4,5)6,121-34-46(67(127)112-70(121)130)49-28-52(64-109-31-61(88)124(64)115-49)118-37-58(79(91,92)40-118)134-43-19-22-106-55(25-43)82(97,98)99)137-140(133,138-86(75(7,8)9,76(10,11)12)122-35-47(68(128)113-71(122)131)50-29-53(65-110-32-62(89)125(65)116-50)119-38-59(80(93,94)41-119)135-44-20-23-107-56(26-44)83(100,101)102)139-87(77(13,14)15,78(16,17)18)123-36-48(69(129)114-72(123)132)51-30-54(66-111-33-63(90)126(66)117-51)120-39-60(81(95,96)42-120)136-45-21-24-108-57(27-45)84(103,104)105/h19-36,58-60H,37-42H2,1-18H3,(H,112,127,130)(H,113,128,131)(H,114,129,132)/t58-,59-,60-/m0/s1.

What are the key properties of tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate?

tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate has a molecular weight of 2010.75 g/mol, XLogP of 15.53, 21 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-[5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-2,4-dioxopyrimidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate is sourced from PubChem (CID 172551337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).