8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C20H22FN5O3 — CID 90898659

IUPAC8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCC(C)c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)c1O
InChIInChI=1S/C20H22FN5O3/c1-10(2)16-19(28)26(20(29)23-16)15-9-11(5-6-13(15)21)8-14-17-12(4-3-7-22-17)18(27)25-24-14/h5-6,9-10,22,28H,3-4,7-8H2,1-2H3,(H,23,29)(H,25,27)
InChIKeySVAYJDRUETXRNI-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.17
Rot. Bonds4

About 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 90898659) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID90898659
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCC(C)c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)c1O
InChIInChI=1S/C20H22FN5O3/c1-10(2)16-19(28)26(20(29)23-16)15-9-11(5-6-13(15)21)8-14-17-12(4-3-7-22-17)18(27)25-24-14/h5-6,9-10,22,28H,3-4,7-8H2,1-2H3,(H,23,29)(H,25,27)
InChIKeySVAYJDRUETXRNI-UHFFFAOYSA-N
XLogP2.17
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 90898659) is 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)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-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is CC(C)c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)c1O.
What is the InChIKey of 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is SVAYJDRUETXRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-10(2)16-19(28)26(20(29)23-16)15-9-11(5-6-13(15)21)8-14-17-12(4-3-7-22-17)18(27)25-24-14/h5-6,9-10,22,28H,3-4,7-8H2,1-2H3,(H,23,29)(H,25,27).
What are the key properties of 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 399.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 90898659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).