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

C28H38FN7O2 — CID 175538376

IUPAC3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
SMILESCC1(C)C(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C
InChIInChI=1S/C28H38FN7O2/c1-27(2)24(11-15-36(28(27,3)4)26(38)10-13-30)35(14-5-12-29)25-9-8-22(33-34-25)21-7-6-19(16-23(21)37)20-17-31-32-18-20/h6-9,16-18,24,37H,5,10-15,30H2,1-4H3,(H,31,32)
InChIKeyUFTUBOHSFGUEME-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.16
Rot. Bonds9

About 3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one (PubChem CID 175538376) 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]-2,2,3,3-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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
PubChem CID175538376
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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
SMILESCC1(C)C(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C
InChIInChI=1S/C28H38FN7O2/c1-27(2)24(11-15-36(28(27,3)4)26(38)10-13-30)35(14-5-12-29)25-9-8-22(33-34-25)21-7-6-19(16-23(21)37)20-17-31-32-18-20/h6-9,16-18,24,37H,5,10-15,30H2,1-4H3,(H,31,32)
InChIKeyUFTUBOHSFGUEME-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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]-2,2,3,3-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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one (CID 175538376) is 3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-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]-2,2,3,3-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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one is CC1(C)C(N(CCCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C.
What is the InChIKey of 3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one?
The InChIKey is UFTUBOHSFGUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O2/c1-27(2)24(11-15-36(28(27,3)4)26(38)10-13-30)35(14-5-12-29)25-9-8-22(33-34-25)21-7-6-19(16-23(21)37)20-17-31-32-18-20/h6-9,16-18,24,37H,5,10-15,30H2,1-4H3,(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]-2,2,3,3-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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one has a molecular weight of 523.66 g/mol, XLogP of 4.16, 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]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 175538376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).