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

C27H36FN7O2 — CID 175538366

IUPAC3-amino-1-[4-[2-fluoroethyl-[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(CCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C
InChIInChI=1S/C27H36FN7O2/c1-26(2)23(10-13-35(27(26,3)4)25(37)9-12-29)34(14-11-28)24-8-7-21(32-33-24)20-6-5-18(15-22(20)36)19-16-30-31-17-19/h5-8,15-17,23,36H,9-14,29H2,1-4H3,(H,30,31)
InChIKeyKLXDMZACWDYUAC-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.77
Rot. Bonds8

About 3-amino-1-[4-[2-fluoroethyl-[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-[2-fluoroethyl-[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 175538366) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-amino-1-[4-[2-fluoroethyl-[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-[2-fluoroethyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
PubChem CID175538366
Molecular FormulaC27H36FN7O2
Molecular Weight509.63 g/mol
Exact Mass509.29
IUPAC Name3-amino-1-[4-[2-fluoroethyl-[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(CCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C
InChIInChI=1S/C27H36FN7O2/c1-26(2)23(10-13-35(27(26,3)4)25(37)9-12-29)34(14-11-28)24-8-7-21(32-33-24)20-6-5-18(15-22(20)36)19-16-30-31-17-19/h5-8,15-17,23,36H,9-14,29H2,1-4H3,(H,30,31)
InChIKeyKLXDMZACWDYUAC-UHFFFAOYSA-N
XLogP3.77
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.77
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-[2-fluoroethyl-[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-[2-fluoroethyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one (CID 175538366) is 3-amino-1-[4-[2-fluoroethyl-[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-[2-fluoroethyl-[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-[2-fluoroethyl-[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(CCF)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CCN(C(=O)CCN)C1(C)C.
What is the InChIKey of 3-amino-1-[4-[2-fluoroethyl-[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 KLXDMZACWDYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-26(2)23(10-13-35(27(26,3)4)25(37)9-12-29)34(14-11-28)24-8-7-21(32-33-24)20-6-5-18(15-22(20)36)19-16-30-31-17-19/h5-8,15-17,23,36H,9-14,29H2,1-4H3,(H,30,31).
What are the key properties of 3-amino-1-[4-[2-fluoroethyl-[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-[2-fluoroethyl-[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 509.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-fluoroethyl-[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 175538366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).