1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone

C26H26F4N6O2 — CID 155587426

IUPAC1-[4-[2-fluoro-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)cc2F)CC1
InChIInChI=1S/C26H26F4N6O2/c1-17(37)35-10-12-36(13-11-35)21-4-3-19(14-20(21)27)25(8-9-25)32-23-6-7-24(34-33-23)38-16-18-2-5-22(31-15-18)26(28,29)30/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)
InChIKeyQGJBBHDQGGBNAJ-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155587426) has the molecular formula C26H26F4N6O2 and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155587426
Molecular FormulaC26H26F4N6O2
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name1-[4-[2-fluoro-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)cc2F)CC1
InChIInChI=1S/C26H26F4N6O2/c1-17(37)35-10-12-36(13-11-35)21-4-3-19(14-20(21)27)25(8-9-25)32-23-6-7-24(34-33-23)38-16-18-2-5-22(31-15-18)26(28,29)30/h2-7,14-15H,8-13,16H2,1H3,(H,32,33)
InChIKeyQGJBBHDQGGBNAJ-UHFFFAOYSA-N
XLogP4.38
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone (CID 155587426) is 1-[4-[2-fluoro-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-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-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)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QGJBBHDQGGBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O2/c1-17(37)35-10-12-36(13-11-35)21-4-3-19(14-20(21)27)25(8-9-25)32-23-6-7-24(34-33-23)38-16-18-2-5-22(31-15-18)26(28,29)30/h2-7,14-15H,8-13,16H2,1H3,(H,32,33).
What are the key properties of 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 530.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[1-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155587426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).