4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde

C22H19F4N5O — CID 169200606

IUPAC4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnnc(Nc3nc(N4CCC(C(F)(F)F)CC4)ccc3F)c2)cc1
InChIInChI=1S/C22H19F4N5O/c23-18-5-6-20(31-9-7-17(8-10-31)22(24,25)26)29-21(18)28-19-11-16(12-27-30-19)15-3-1-14(13-32)2-4-15/h1-6,11-13,17H,7-10H2,(H,28,29,30)
InChIKeyIKQUTFBWEXTBBG-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.01
Rot. Bonds5

About 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde

4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde (PubChem CID 169200606) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde
PubChem CID169200606
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnnc(Nc3nc(N4CCC(C(F)(F)F)CC4)ccc3F)c2)cc1
InChIInChI=1S/C22H19F4N5O/c23-18-5-6-20(31-9-7-17(8-10-31)22(24,25)26)29-21(18)28-19-11-16(12-27-30-19)15-3-1-14(13-32)2-4-15/h1-6,11-13,17H,7-10H2,(H,28,29,30)
InChIKeyIKQUTFBWEXTBBG-UHFFFAOYSA-N
XLogP5.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde?
The IUPAC name of 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde (CID 169200606) is 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde.
What is the SMILES notation for 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde?
The canonical SMILES for 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde is O=Cc1ccc(-c2cnnc(Nc3nc(N4CCC(C(F)(F)F)CC4)ccc3F)c2)cc1.
What is the InChIKey of 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde?
The InChIKey is IKQUTFBWEXTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c23-18-5-6-20(31-9-7-17(8-10-31)22(24,25)26)29-21(18)28-19-11-16(12-27-30-19)15-3-1-14(13-32)2-4-15/h1-6,11-13,17H,7-10H2,(H,28,29,30).
What are the key properties of 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde?
4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde has a molecular weight of 445.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-fluoro-6-[4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]amino]pyridazin-4-yl]benzaldehyde is sourced from PubChem (CID 169200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).