1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C27H30F2N6O2 — CID 155770120

IUPAC1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc1)C2
InChIInChI=1S/C27H30F2N6O2/c1-19(36)34-12-10-27(11-13-34)17-35(18-27)22-5-2-20(3-6-22)14-31-24-8-9-25(33-32-24)37-16-21-4-7-23(26(28)29)30-15-21/h2-9,15,26H,10-14,16-18H2,1H3,(H,31,32)
InChIKeyZGXAVABDOQOBMN-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.45
Rot. Bonds8

About 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 155770120) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID155770120
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(c1ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc1)C2
InChIInChI=1S/C27H30F2N6O2/c1-19(36)34-12-10-27(11-13-34)17-35(18-27)22-5-2-20(3-6-22)14-31-24-8-9-25(33-32-24)37-16-21-4-7-23(26(28)29)30-15-21/h2-9,15,26H,10-14,16-18H2,1H3,(H,31,32)
InChIKeyZGXAVABDOQOBMN-UHFFFAOYSA-N
XLogP4.45
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 155770120) is 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(c1ccc(CNc3ccc(OCc4ccc(C(F)F)nc4)nn3)cc1)C2.
What is the InChIKey of 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is ZGXAVABDOQOBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-19(36)34-12-10-27(11-13-34)17-35(18-27)22-5-2-20(3-6-22)14-31-24-8-9-25(33-32-24)37-16-21-4-7-23(26(28)29)30-15-21/h2-9,15,26H,10-14,16-18H2,1H3,(H,31,32).
What are the key properties of 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 508.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[6-[[6-(difluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 155770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).