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

C20H14F2N6O2 — CID 171368772

IUPAC4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc([C@H]2C[C@@H]2c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1F
InChIInChI=1S/C20H14F2N6O2/c21-15-3-9(4-16(22)13(15)7-23)10-5-11(10)12-6-17(27-28-2-1-24-18(12)28)14-8-25-20(30)26-19(14)29/h1-4,6,10-11,14H,5,8H2,(H2,25,26,29,30)/t10-,11+,14?/m1/s1
InChIKeyAQLKNTHDHNENSP-ZAZPPBBNSA-N
MW408.37 g/mol
LogP2.07
Rot. Bonds3

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

4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile (PubChem CID 171368772) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile
PubChem CID171368772
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)cc([C@H]2C[C@@H]2c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1F
InChIInChI=1S/C20H14F2N6O2/c21-15-3-9(4-16(22)13(15)7-23)10-5-11(10)12-6-17(27-28-2-1-24-18(12)28)14-8-25-20(30)26-19(14)29/h1-4,6,10-11,14H,5,8H2,(H2,25,26,29,30)/t10-,11+,14?/m1/s1
InChIKeyAQLKNTHDHNENSP-ZAZPPBBNSA-N
XLogP2.07
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile (CID 171368772) is 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile is N#Cc1c(F)cc([C@H]2C[C@@H]2c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1F.
What is the InChIKey of 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile?
The InChIKey is AQLKNTHDHNENSP-ZAZPPBBNSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c21-15-3-9(4-16(22)13(15)7-23)10-5-11(10)12-6-17(27-28-2-1-24-18(12)28)14-8-25-20(30)26-19(14)29/h1-4,6,10-11,14H,5,8H2,(H2,25,26,29,30)/t10-,11+,14?/m1/s1.
What are the key properties of 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile?
4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile has a molecular weight of 408.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 171368772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).