1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one

C28H37FN6O2 — CID 175700474

IUPAC1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1C(C)(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1(C)C
InChIInChI=1S/C28H37FN6O2/c1-6-26(37)35-27(2,3)15-21(16-28(35,4)5)34(13-7-12-29)25-11-10-23(32-33-25)22-9-8-19(14-24(22)36)20-17-30-31-18-20/h8-11,14,17-18,21,36H,6-7,12-13,15-16H2,1-5H3,(H,30,31)
InChIKeyHDXCMKUXLWAYHD-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.36
Rot. Bonds8

About 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one

1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (PubChem CID 175700474) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
PubChem CID175700474
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1C(C)(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1(C)C
InChIInChI=1S/C28H37FN6O2/c1-6-26(37)35-27(2,3)15-21(16-28(35,4)5)34(13-7-12-29)25-11-10-23(32-33-25)22-9-8-19(14-24(22)36)20-17-30-31-18-20/h8-11,14,17-18,21,36H,6-7,12-13,15-16H2,1-5H3,(H,30,31)
InChIKeyHDXCMKUXLWAYHD-UHFFFAOYSA-N
XLogP5.36
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (CID 175700474) is 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is CCC(=O)N1C(C)(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1(C)C.
What is the InChIKey of 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The InChIKey is HDXCMKUXLWAYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-6-26(37)35-27(2,3)15-21(16-28(35,4)5)34(13-7-12-29)25-11-10-23(32-33-25)22-9-8-19(14-24(22)36)20-17-30-31-18-20/h8-11,14,17-18,21,36H,6-7,12-13,15-16H2,1-5H3,(H,30,31).
What are the key properties of 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one has a molecular weight of 508.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 175700474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).