(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C24H27F2N5O4 — CID 158653339

IUPAC(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1
InChIInChI=1S/C24H27F2N5O4/c1-29-15-20(14-27-29)31-6-5-22(32)21(28-31)12-18-3-2-4-19(11-18)13-23(33)35-17-24(25,26)16-30-7-9-34-10-8-30/h2-6,11,14-15H,7-10,12-13,16-17H2,1H3
InChIKeyIBVAKFMNVBHGTG-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.61
Rot. Bonds9

About (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 158653339) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID158653339
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Name(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1
InChIInChI=1S/C24H27F2N5O4/c1-29-15-20(14-27-29)31-6-5-22(32)21(28-31)12-18-3-2-4-19(11-18)13-23(33)35-17-24(25,26)16-30-7-9-34-10-8-30/h2-6,11,14-15H,7-10,12-13,16-17H2,1H3
InChIKeyIBVAKFMNVBHGTG-UHFFFAOYSA-N
XLogP1.61
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 158653339) is (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1.
What is the InChIKey of (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is IBVAKFMNVBHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-29-15-20(14-27-29)31-6-5-22(32)21(28-31)12-18-3-2-4-19(11-18)13-23(33)35-17-24(25,26)16-30-7-9-34-10-8-30/h2-6,11,14-15H,7-10,12-13,16-17H2,1H3.
What are the key properties of (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
(2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 487.51 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-morpholin-4-ylpropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 158653339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).