N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide

C23H19F3N6O — CID 139465948

IUPACN-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
SMILESO=C(Nc1cnc(F)cc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12
InChIInChI=1S/C23H19F3N6O/c24-20-12-19(31-10-7-23(25,26)8-11-31)17(13-27-20)30-22(33)16-6-9-28-32-14-18(29-21(16)32)15-4-2-1-3-5-15/h1-6,9,12-14H,7-8,10-11H2,(H,30,33)
InChIKeyCHZARGSIIZBMPM-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.42
Rot. Bonds4

About N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide

N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide (PubChem CID 139465948) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide.

Molecular Properties

Compound NameN-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
PubChem CID139465948
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC NameN-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide
SMILESO=C(Nc1cnc(F)cc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12
InChIInChI=1S/C23H19F3N6O/c24-20-12-19(31-10-7-23(25,26)8-11-31)17(13-27-20)30-22(33)16-6-9-28-32-14-18(29-21(16)32)15-4-2-1-3-5-15/h1-6,9,12-14H,7-8,10-11H2,(H,30,33)
InChIKeyCHZARGSIIZBMPM-UHFFFAOYSA-N
XLogP4.42
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide?
The IUPAC name of N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide (CID 139465948) is N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide.
What is the SMILES notation for N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide?
The canonical SMILES for N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide is O=C(Nc1cnc(F)cc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12.
What is the InChIKey of N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide?
The InChIKey is CHZARGSIIZBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c24-20-12-19(31-10-7-23(25,26)8-11-31)17(13-27-20)30-22(33)16-6-9-28-32-14-18(29-21(16)32)15-4-2-1-3-5-15/h1-6,9,12-14H,7-8,10-11H2,(H,30,33).
What are the key properties of N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide?
N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-pyridinyl]-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide is sourced from PubChem (CID 139465948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).