5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C20H16F5N7O3 — CID 171368747

IUPAC5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@@H](Oc4ccc(C(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H16F5N7O3/c21-19(22)9-31(8-14(19)35-15-2-1-10(6-27-15)20(23,24)25)13-5-12(30-32-4-3-26-16(13)32)11-7-28-18(34)29-17(11)33/h1-6,11,14H,7-9H2,(H2,28,29,33,34)/t11?,14-/m1/s1
InChIKeyJOTHABMNJQJARU-SBXXRYSUSA-N
MW497.38 g/mol
LogP1.97
Rot. Bonds4

About 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368747) has the molecular formula C20H16F5N7O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368747
Molecular FormulaC20H16F5N7O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESO=C1NCC(c2cc(N3C[C@@H](Oc4ccc(C(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C20H16F5N7O3/c21-19(22)9-31(8-14(19)35-15-2-1-10(6-27-15)20(23,24)25)13-5-12(30-32-4-3-26-16(13)32)11-7-28-18(34)29-17(11)33/h1-6,11,14H,7-9H2,(H2,28,29,33,34)/t11?,14-/m1/s1
InChIKeyJOTHABMNJQJARU-SBXXRYSUSA-N
XLogP1.97
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

5-[8-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368368
5-[8-[3-(difluoromethyl)azetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368626
[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 171368763
1-[8-[3,3-difluoro-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]pyrimidine-2,4-dione
CID 167436260
5-[8-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368442
5-[8-(2,2,2-trifluoroethoxy)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368859
6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034001
6-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034403
8-[3,3-difluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 168861808
6-(2,4-dimethoxypyrimidin-5-yl)-8-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptan-5-yl]imidazo[1,2-b]pyridazine
CID 157033002
5-[8-[(1S,2S)-2-[5-(trifluoromethoxy)-2-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368601
methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate
CID 171368505

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368747) is 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3C[C@@H](Oc4ccc(C(F)(F)F)cn4)C(F)(F)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is JOTHABMNJQJARU-SBXXRYSUSA-N. The full InChI is InChI=1S/C20H16F5N7O3/c21-19(22)9-31(8-14(19)35-15-2-1-10(6-27-15)20(23,24)25)13-5-12(30-32-4-3-26-16(13)32)11-7-28-18(34)29-17(11)33/h1-6,11,14H,7-9H2,(H2,28,29,33,34)/t11?,14-/m1/s1.
What are the key properties of 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 497.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4R)-3,3-difluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).