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

C20H16F2N8O3 — CID 171368575

IUPAC2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)c1
InChIInChI=1S/C20H16F2N8O3/c21-20(22)10-29(9-15(20)33-16-5-11(7-23)1-2-24-16)14-6-13(28-30-4-3-25-17(14)30)12-8-26-19(32)27-18(12)31/h1-6,12,15H,8-10H2,(H2,26,27,31,32)/t12?,15-/m0/s1
InChIKeyQVEZLHKRUOUWAF-CVRLYYSRSA-N
MW454.40 g/mol
LogP0.82
Rot. Bonds4

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

2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 171368575) has the molecular formula C20H16F2N8O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID171368575
Molecular FormulaC20H16F2N8O3
Molecular Weight454.40 g/mol
Exact Mass454.13
IUPAC Name2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)c1
InChIInChI=1S/C20H16F2N8O3/c21-20(22)10-29(9-15(20)33-16-5-11(7-23)1-2-24-16)14-6-13(28-30-4-3-25-17(14)30)12-8-26-19(32)27-18(12)31/h1-6,12,15H,8-10H2,(H2,26,27,31,32)/t12?,15-/m0/s1
InChIKeyQVEZLHKRUOUWAF-CVRLYYSRSA-N
XLogP0.82
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile (CID 171368575) is 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(O[C@H]2CN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)CC2(F)F)c1.
What is the InChIKey of 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is QVEZLHKRUOUWAF-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H16F2N8O3/c21-20(22)10-29(9-15(20)33-16-5-11(7-23)1-2-24-16)14-6-13(28-30-4-3-25-17(14)30)12-8-26-19(32)27-18(12)31/h1-6,12,15H,8-10H2,(H2,26,27,31,32)/t12?,15-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 454.40 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 171368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).