4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile

C22H13F6N7O4 — CID 157034255

IUPAC4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4c(F)cnc34)CC2(F)F)cc1OC(F)(F)F
InChIInChI=1S/C22H13F6N7O4/c23-17-7-30-18-14(4-13(33-35(17)18)12-6-31-20(37)32-19(12)36)34-8-16(21(24,25)9-34)38-11-2-1-10(5-29)15(3-11)39-22(26,27)28/h1-4,6-7,16H,8-9H2,(H2,31,32,36,37)/t16-/m0/s1
InChIKeyZEBIRNBBBSHFKF-INIZCTEOSA-N
MW553.38 g/mol
LogP2.59
Rot. Bonds5

About 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile

4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile (PubChem CID 157034255) has the molecular formula C22H13F6N7O4 and a molecular weight of 553.38 g/mol. Its IUPAC name is 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile
PubChem CID157034255
Molecular FormulaC22H13F6N7O4
Molecular Weight553.38 g/mol
Exact Mass553.09
IUPAC Name4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4c(F)cnc34)CC2(F)F)cc1OC(F)(F)F
InChIInChI=1S/C22H13F6N7O4/c23-17-7-30-18-14(4-13(33-35(17)18)12-6-31-20(37)32-19(12)36)34-8-16(21(24,25)9-34)38-11-2-1-10(5-29)15(3-11)39-22(26,27)28/h1-4,6-7,16H,8-9H2,(H2,31,32,36,37)/t16-/m0/s1
InChIKeyZEBIRNBBBSHFKF-INIZCTEOSA-N
XLogP2.59
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile (CID 157034255) is 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile is N#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4c(F)cnc34)CC2(F)F)cc1OC(F)(F)F.
What is the InChIKey of 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile?
The InChIKey is ZEBIRNBBBSHFKF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H13F6N7O4/c23-17-7-30-18-14(4-13(33-35(17)18)12-6-31-20(37)32-19(12)36)34-8-16(21(24,25)9-34)38-11-2-1-10(5-29)15(3-11)39-22(26,27)28/h1-4,6-7,16H,8-9H2,(H2,31,32,36,37)/t16-/m0/s1.
What are the key properties of 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile?
4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile has a molecular weight of 553.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-fluoroimidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxy-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 157034255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).