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

C24H25F3N6O2 — CID 155770081

IUPAC1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(F)c2)CC1
InChIInChI=1S/C24H25F3N6O2/c1-16(34)32-8-10-33(11-9-32)19-4-3-18(20(25)12-19)14-29-22-6-7-23(31-30-22)35-15-17-2-5-21(24(26)27)28-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,29,30)
InChIKeyWDNWYQDOGDWRMC-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.81
Rot. Bonds8

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

1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 155770081) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID155770081
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(F)c2)CC1
InChIInChI=1S/C24H25F3N6O2/c1-16(34)32-8-10-33(11-9-32)19-4-3-18(20(25)12-19)14-29-22-6-7-23(31-30-22)35-15-17-2-5-21(24(26)27)28-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,29,30)
InChIKeyWDNWYQDOGDWRMC-UHFFFAOYSA-N
XLogP3.81
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (CID 155770081) is 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]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-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is WDNWYQDOGDWRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-16(34)32-8-10-33(11-9-32)19-4-3-18(20(25)12-19)14-29-22-6-7-23(31-30-22)35-15-17-2-5-21(24(26)27)28-13-17/h2-7,12-13,24H,8-11,14-15H2,1H3,(H,29,30).
What are the key properties of 1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone has a molecular weight of 486.50 g/mol, XLogP of 3.81, 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-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155770081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).