4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide

C26H24FN5O4 — CID 70871471

IUPAC4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4ccc(C(=O)NCCO)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H24FN5O4/c1-2-36-20-15-29-25(30-16-20)18-5-3-4-17(12-18)13-23-24(34)8-10-32(31-23)19-6-7-21(22(27)14-19)26(35)28-9-11-33/h3-8,10,12,14-16,33H,2,9,11,13H2,1H3,(H,28,35)
InChIKeyDWKWITSDITWNBU-UHFFFAOYSA-N
MW489.51 g/mol
LogP2.54
Rot. Bonds9

About 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide

4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 70871471) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide
PubChem CID70871471
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Name4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4ccc(C(=O)NCCO)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H24FN5O4/c1-2-36-20-15-29-25(30-16-20)18-5-3-4-17(12-18)13-23-24(34)8-10-32(31-23)19-6-7-21(22(27)14-19)26(35)28-9-11-33/h3-8,10,12,14-16,33H,2,9,11,13H2,1H3,(H,28,35)
InChIKeyDWKWITSDITWNBU-UHFFFAOYSA-N
XLogP2.54
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US9315491, Mtr-0427
CID 53329859
US9315491, Mtr-0456
CID 53330377
US9315491, Mtr-0323
CID 67297620
US9315491, Mtr-0282
CID 67297673
US9315491, Mtr-0421
CID 67303349
US9315491, Mtr-0382
CID 70975116
US9315491, Mtr-0454
CID 70975217
US9315491, Mtr-0407
CID 70975235
US9315491, Mtr-0385
CID 70975361
4-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 11949755
6-(3,5-Difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 25174085
3-[[3-[5-(2-Hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
CID 53307948

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide (CID 70871471) is 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide is CCOc1cnc(-c2cccc(Cc3nn(-c4ccc(C(=O)NCCO)c(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is DWKWITSDITWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-2-36-20-15-29-25(30-16-20)18-5-3-4-17(12-18)13-23-24(34)8-10-32(31-23)19-6-7-21(22(27)14-19)26(35)28-9-11-33/h3-8,10,12,14-16,33H,2,9,11,13H2,1H3,(H,28,35).
What are the key properties of 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide?
4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide has a molecular weight of 489.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 70871471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).