1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one

C31H34FN5O2 — CID 176815290

IUPAC1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one
SMILESCN(CC1CCN(c2ccc(-n3ccccc3=O)cc2F)CC1)C(Cc1cccnn1)c1ccc(CO)cc1
InChIInChI=1S/C31H34FN5O2/c1-35(30(19-26-5-4-15-33-34-26)25-9-7-24(22-38)8-10-25)21-23-13-17-36(18-14-23)29-12-11-27(20-28(29)32)37-16-3-2-6-31(37)39/h2-12,15-16,20,23,30,38H,13-14,17-19,21-22H2,1H3
InChIKeyBNZOYXRQFUMCEC-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.39
Rot. Bonds9

About 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one

1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one (PubChem CID 176815290) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one
PubChem CID176815290
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC Name1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one
SMILESCN(CC1CCN(c2ccc(-n3ccccc3=O)cc2F)CC1)C(Cc1cccnn1)c1ccc(CO)cc1
InChIInChI=1S/C31H34FN5O2/c1-35(30(19-26-5-4-15-33-34-26)25-9-7-24(22-38)8-10-25)21-23-13-17-36(18-14-23)29-12-11-27(20-28(29)32)37-16-3-2-6-31(37)39/h2-12,15-16,20,23,30,38H,13-14,17-19,21-22H2,1H3
InChIKeyBNZOYXRQFUMCEC-UHFFFAOYSA-N
XLogP4.39
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one?
The IUPAC name of 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one (CID 176815290) is 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one is CN(CC1CCN(c2ccc(-n3ccccc3=O)cc2F)CC1)C(Cc1cccnn1)c1ccc(CO)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one?
The InChIKey is BNZOYXRQFUMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-35(30(19-26-5-4-15-33-34-26)25-9-7-24(22-38)8-10-25)21-23-13-17-36(18-14-23)29-12-11-27(20-28(29)32)37-16-3-2-6-31(37)39/h2-12,15-16,20,23,30,38H,13-14,17-19,21-22H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one?
1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one has a molecular weight of 527.64 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[[1-[4-(hydroxymethyl)phenyl]-2-pyridazin-3-ylethyl]-methylamino]methyl]piperidin-1-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 176815290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).