4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile

C21H17F2N7O3 — CID 171368481

IUPAC4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)cc1
InChIInChI=1S/C21H17F2N7O3/c22-21(23)11-29(10-17(21)33-13-3-1-12(8-24)2-4-13)16-7-15(28-30-6-5-25-18(16)30)14-9-26-20(32)27-19(14)31/h1-7,14,17H,9-11H2,(H2,26,27,31,32)/t14?,17-/m0/s1
InChIKeyXDSNLWOTGIIFNU-JRZJBTRGSA-N
MW453.41 g/mol
LogP1.43
Rot. Bonds4

About 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile

4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile (PubChem CID 171368481) has the molecular formula C21H17F2N7O3 and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile
PubChem CID171368481
Molecular FormulaC21H17F2N7O3
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)cc1
InChIInChI=1S/C21H17F2N7O3/c22-21(23)11-29(10-17(21)33-13-3-1-12(8-24)2-4-13)16-7-15(28-30-6-5-25-18(16)30)14-9-26-20(32)27-19(14)31/h1-7,14,17H,9-11H2,(H2,26,27,31,32)/t14?,17-/m0/s1
InChIKeyXDSNLWOTGIIFNU-JRZJBTRGSA-N
XLogP1.43
TPSA124.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile (CID 171368481) is 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile is N#Cc1ccc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)cc1.
What is the InChIKey of 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is XDSNLWOTGIIFNU-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H17F2N7O3/c22-21(23)11-29(10-17(21)33-13-3-1-12(8-24)2-4-13)16-7-15(28-30-6-5-25-18(16)30)14-9-26-20(32)27-19(14)31/h1-7,14,17H,9-11H2,(H2,26,27,31,32)/t14?,17-/m0/s1.
What are the key properties of 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile?
4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 453.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 171368481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).