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

C27H34F3N7O2 — CID 137464885

IUPAC3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
SMILESCC1(C)CC(N(CC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN
InChIInChI=1S/C27H34F3N7O2/c1-25(2)12-19(13-26(3,4)37(25)24(39)9-10-31)36(16-27(28,29)30)23-8-7-21(34-35-23)20-6-5-17(11-22(20)38)18-14-32-33-15-18/h5-8,11,14-15,19,38H,9-10,12-13,16,31H2,1-4H3,(H,32,33)
InChIKeyNXFLHKJMXPNHHM-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.51
Rot. Bonds7

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

3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (PubChem CID 137464885) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
PubChem CID137464885
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
SMILESCC1(C)CC(N(CC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN
InChIInChI=1S/C27H34F3N7O2/c1-25(2)12-19(13-26(3,4)37(25)24(39)9-10-31)36(16-27(28,29)30)23-8-7-21(34-35-23)20-6-5-17(11-22(20)38)18-14-32-33-15-18/h5-8,11,14-15,19,38H,9-10,12-13,16,31H2,1-4H3,(H,32,33)
InChIKeyNXFLHKJMXPNHHM-UHFFFAOYSA-N
XLogP4.51
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.51
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-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (CID 137464885) is 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is CC1(C)CC(N(CC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1C(=O)CCN.
What is the InChIKey of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
The InChIKey is NXFLHKJMXPNHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-25(2)12-19(13-26(3,4)37(25)24(39)9-10-31)36(16-27(28,29)30)23-8-7-21(34-35-23)20-6-5-17(11-22(20)38)18-14-32-33-15-18/h5-8,11,14-15,19,38H,9-10,12-13,16,31H2,1-4H3,(H,32,33).
What are the key properties of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?
3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one has a molecular weight of 545.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(2,2,2-trifluoroethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 137464885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).