8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C21H21F4N5O3 — CID 70692707

IUPAC8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H21F4N5O3/c22-15-4-3-12(11-16-17-13(2-1-5-26-17)18(31)28-27-16)10-14(15)19(32)29-6-8-30(9-7-29)20(33)21(23,24)25/h3-4,10,26H,1-2,5-9,11H2,(H,28,31)
InChIKeyYPVFJFDJTITJSK-UHFFFAOYSA-N
MW467.42 g/mol
LogP1.70
Rot. Bonds3

About 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 70692707) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID70692707
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C21H21F4N5O3/c22-15-4-3-12(11-16-17-13(2-1-5-26-17)18(31)28-27-16)10-14(15)19(32)29-6-8-30(9-7-29)20(33)21(23,24)25/h3-4,10,26H,1-2,5-9,11H2,(H,28,31)
InChIKeyYPVFJFDJTITJSK-UHFFFAOYSA-N
XLogP1.70
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 70692707) is 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is YPVFJFDJTITJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3/c22-15-4-3-12(11-16-17-13(2-1-5-26-17)18(31)28-27-16)10-14(15)19(32)29-6-8-30(9-7-29)20(33)21(23,24)25/h3-4,10,26H,1-2,5-9,11H2,(H,28,31).
What are the key properties of 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 467.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-fluoro-3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 70692707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).