3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one

C18H18F2N4O2 — CID 168911335

IUPAC3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one
SMILESC[C@H]1C[C@@H](n2ncc3c(F)n(Cc4ccccc4F)nc3c2=O)CCO1
InChIInChI=1S/C18H18F2N4O2/c1-11-8-13(6-7-26-11)24-18(25)16-14(9-21-24)17(20)23(22-16)10-12-4-2-3-5-15(12)19/h2-5,9,11,13H,6-8,10H2,1H3/t11-,13-/m0/s1
InChIKeyUNPBQDFKLLIFBO-AAEUAGOBSA-N
MW360.36 g/mol
LogP2.66
Rot. Bonds3

About 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one

3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one (PubChem CID 168911335) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one
PubChem CID168911335
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one
SMILESC[C@H]1C[C@@H](n2ncc3c(F)n(Cc4ccccc4F)nc3c2=O)CCO1
InChIInChI=1S/C18H18F2N4O2/c1-11-8-13(6-7-26-11)24-18(25)16-14(9-21-24)17(20)23(22-16)10-12-4-2-3-5-15(12)19/h2-5,9,11,13H,6-8,10H2,1H3/t11-,13-/m0/s1
InChIKeyUNPBQDFKLLIFBO-AAEUAGOBSA-N
XLogP2.66
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one (CID 168911335) is 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one is C[C@H]1C[C@@H](n2ncc3c(F)n(Cc4ccccc4F)nc3c2=O)CCO1.
What is the InChIKey of 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is UNPBQDFKLLIFBO-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11-8-13(6-7-26-11)24-18(25)16-14(9-21-24)17(20)23(22-16)10-12-4-2-3-5-15(12)19/h2-5,9,11,13H,6-8,10H2,1H3/t11-,13-/m0/s1.
What are the key properties of 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one?
3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 360.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-fluorophenyl)methyl]-6-[(2S,4S)-2-methyloxan-4-yl]pyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 168911335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).