3-amino-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

C28H38FN7O2 — CID 137465023

IUPAC3-amino-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
SMILESCC1(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN
InChIInChI=1S/C28H38FN7O2/c1-27(2)15-21(16-28(3,4)36(27)26(38)10-12-30)35(13-5-11-29)25-9-8-23(33-34-25)22-7-6-19(14-24(22)37)20-17-31-32-18-20/h6-9,14,17-18,21,37H,5,10-13,15-16,30H2,1-4H3,(H,31,32)
InChIKeyMSVMANKYOBLRHP-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.30
Rot. Bonds9

About 3-amino-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

3-amino-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 137465023) has the molecular formula C28H38FN7O2 and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-amino-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 Name3-amino-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 CID137465023
Molecular FormulaC28H38FN7O2
Molecular Weight523.66 g/mol
Exact Mass523.31
IUPAC Name3-amino-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
SMILESCC1(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN
InChIInChI=1S/C28H38FN7O2/c1-27(2)15-21(16-28(3,4)36(27)26(38)10-12-30)35(13-5-11-29)25-9-8-23(33-34-25)22-7-6-19(14-24(22)37)20-17-31-32-18-20/h6-9,14,17-18,21,37H,5,10-13,15-16,30H2,1-4H3,(H,31,32)
InChIKeyMSVMANKYOBLRHP-UHFFFAOYSA-N
XLogP4.30
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-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 3-amino-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 137465023) is 3-amino-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 3-amino-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 3-amino-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 CC1(C)CC(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN.
What is the InChIKey of 3-amino-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 MSVMANKYOBLRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O2/c1-27(2)15-21(16-28(3,4)36(27)26(38)10-12-30)35(13-5-11-29)25-9-8-23(33-34-25)22-7-6-19(14-24(22)37)20-17-31-32-18-20/h6-9,14,17-18,21,37H,5,10-13,15-16,30H2,1-4H3,(H,31,32).
What are the key properties of 3-amino-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?
3-amino-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 523.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-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 137465023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).