1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine

C26H26F2N6O — CID 173082205

IUPAC1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc4ncnn4c3)CC2)cn1
InChIInChI=1S/C26H26F2N6O/c1-2-35-32-26(20-4-6-22(27)23(28)13-20)24-7-3-18(14-29-24)15-33-11-9-19(10-12-33)21-5-8-25-30-17-31-34(25)16-21/h3-8,13-14,16-17,19H,2,9-12,15H2,1H3
InChIKeyCJJNACNHSZQHKX-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.57
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine

1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 173082205) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
PubChem CID173082205
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
SMILESCCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc4ncnn4c3)CC2)cn1
InChIInChI=1S/C26H26F2N6O/c1-2-35-32-26(20-4-6-22(27)23(28)13-20)24-7-3-18(14-29-24)15-33-11-9-19(10-12-33)21-5-8-25-30-17-31-34(25)16-21/h3-8,13-14,16-17,19H,2,9-12,15H2,1H3
InChIKeyCJJNACNHSZQHKX-UHFFFAOYSA-N
XLogP4.57
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (CID 173082205) is 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is CCON=C(c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc4ncnn4c3)CC2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is CJJNACNHSZQHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-2-35-32-26(20-4-6-22(27)23(28)13-20)24-7-3-18(14-29-24)15-33-11-9-19(10-12-33)21-5-8-25-30-17-31-34(25)16-21/h3-8,13-14,16-17,19H,2,9-12,15H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 476.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 173082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).