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

C25H25F5N6O2 — CID 155770108

IUPAC1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F5N6O2/c1-16(37)35-8-10-36(11-9-35)19-4-3-18(20(12-19)25(28,29)30)14-32-22-6-7-23(34-33-22)38-15-17-2-5-21(24(26)27)31-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyTWMVADBMYDEAIS-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.69
Rot. Bonds8

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

1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 155770108) has the molecular formula C25H25F5N6O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID155770108
Molecular FormulaC25H25F5N6O2
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H25F5N6O2/c1-16(37)35-8-10-36(11-9-35)19-4-3-18(20(12-19)25(28,29)30)14-32-22-6-7-23(34-33-22)38-15-17-2-5-21(24(26)27)31-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,32,33)
InChIKeyTWMVADBMYDEAIS-UHFFFAOYSA-N
XLogP4.69
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 155770108) is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is TWMVADBMYDEAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N6O2/c1-16(37)35-8-10-36(11-9-35)19-4-3-18(20(12-19)25(28,29)30)14-32-22-6-7-23(34-33-22)38-15-17-2-5-21(24(26)27)31-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,32,33).
What are the key properties of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 536.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).