(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine

C28H29F2N7O — CID 44555906

IUPAC(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(c4cnn5ncccc45)C3)C2)cn1
InChIInChI=1S/C28H29F2N7O/c1-2-38-34-27(21-6-7-22(29)23(30)14-21)24-8-5-20(15-31-24)17-35-12-9-28(18-35)10-13-36(19-28)26-16-33-37-25(26)4-3-11-32-37/h3-8,11,14-16H,2,9-10,12-13,17-19H2,1H3/b34-27+
InChIKeyYIKUCWCSSXWGGJ-DNGXXSEMSA-N
MW517.58 g/mol
LogP4.29
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine

(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine (PubChem CID 44555906) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
PubChem CID44555906
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine
SMILESCCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(c4cnn5ncccc45)C3)C2)cn1
InChIInChI=1S/C28H29F2N7O/c1-2-38-34-27(21-6-7-22(29)23(30)14-21)24-8-5-20(15-31-24)17-35-12-9-28(18-35)10-13-36(19-28)26-16-33-37-25(26)4-3-11-32-37/h3-8,11,14-16H,2,9-10,12-13,17-19H2,1H3/b34-27+
InChIKeyYIKUCWCSSXWGGJ-DNGXXSEMSA-N
XLogP4.29
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine (CID 44555906) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CCN(c4cnn5ncccc45)C3)C2)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine?
The InChIKey is YIKUCWCSSXWGGJ-DNGXXSEMSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-2-38-34-27(21-6-7-22(29)23(30)14-21)24-8-5-20(15-31-24)17-35-12-9-28(18-35)10-13-36(19-28)26-16-33-37-25(26)4-3-11-32-37/h3-8,11,14-16H,2,9-10,12-13,17-19H2,1H3/b34-27+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine has a molecular weight of 517.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrazolo[1,5-b]pyridazin-3-yl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 44555906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).