5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one

C26H29FN4O2 — CID 173082330

IUPAC5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCCON=C(c1ccc(CN2CCC(c3ccc(=O)n(C)c3)CC2)cc1)c1ccc(F)cn1
InChIInChI=1S/C26H29FN4O2/c1-3-33-29-26(24-10-9-23(27)16-28-24)21-6-4-19(5-7-21)17-31-14-12-20(13-15-31)22-8-11-25(32)30(2)18-22/h4-11,16,18,20H,3,12-15,17H2,1-2H3
InChIKeyXHEJHEDWYRBDLT-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.09
Rot. Bonds7

About 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one

5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (PubChem CID 173082330) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
PubChem CID173082330
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCCON=C(c1ccc(CN2CCC(c3ccc(=O)n(C)c3)CC2)cc1)c1ccc(F)cn1
InChIInChI=1S/C26H29FN4O2/c1-3-33-29-26(24-10-9-23(27)16-28-24)21-6-4-19(5-7-21)17-31-14-12-20(13-15-31)22-8-11-25(32)30(2)18-22/h4-11,16,18,20H,3,12-15,17H2,1-2H3
InChIKeyXHEJHEDWYRBDLT-UHFFFAOYSA-N
XLogP4.09
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[1-[[6-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-1-ethylpyridin-2-one;dihydrochloride
CID 87451494
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
4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 25253401
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(3-fluorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-2-pyridinyl]methanimine
CID 87242049
4-[6-[[6-[C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1H-pyridin-2-one
CID 123334474
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
N-[5-[1-[[6-[C-(3,4-difluorophenyl)-N-hydroxycarbonimidoyl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridinyl]acetamide
CID 154041444
3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile
CID 91135668
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyrimidin-5-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123693313
1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[(2-pyridazin-4-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-pyridinyl]methanimine
CID 123542705
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[2-(6-fluoro-3-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-pyridinyl]methanimine
CID 44555859
5-ethyl-2-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 77097083

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one (CID 173082330) is 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is CCON=C(c1ccc(CN2CCC(c3ccc(=O)n(C)c3)CC2)cc1)c1ccc(F)cn1.
What is the InChIKey of 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is XHEJHEDWYRBDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-33-29-26(24-10-9-23(27)16-28-24)21-6-4-19(5-7-21)17-31-14-12-20(13-15-31)22-8-11-25(32)30(2)18-22/h4-11,16,18,20H,3,12-15,17H2,1-2H3.
What are the key properties of 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one?
5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 448.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[N-ethoxy-C-(5-fluoro-2-pyridinyl)carbonimidoyl]phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 173082330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).