1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone

C26H27F3N6O2 — CID 155587433

IUPAC1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2)CC1
InChIInChI=1S/C26H27F3N6O2/c1-18(36)34-12-14-35(15-13-34)21-5-3-20(4-6-21)25(10-11-25)31-23-8-9-24(33-32-23)37-17-19-2-7-22(30-16-19)26(27,28)29/h2-9,16H,10-15,17H2,1H3,(H,31,32)
InChIKeyLUNBAZWFRYHNLH-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155587433) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155587433
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2)CC1
InChIInChI=1S/C26H27F3N6O2/c1-18(36)34-12-14-35(15-13-34)21-5-3-20(4-6-21)25(10-11-25)31-23-8-9-24(33-32-23)37-17-19-2-7-22(30-16-19)26(27,28)29/h2-9,16H,10-15,17H2,1H3,(H,31,32)
InChIKeyLUNBAZWFRYHNLH-UHFFFAOYSA-N
XLogP4.24
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone (CID 155587433) is 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LUNBAZWFRYHNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-18(36)34-12-14-35(15-13-34)21-5-3-20(4-6-21)25(10-11-25)31-23-8-9-24(33-32-23)37-17-19-2-7-22(30-16-19)26(27,28)29/h2-9,16H,10-15,17H2,1H3,(H,31,32).
What are the key properties of 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 512.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155587433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).