N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide

C26H25F2N5O3 — CID 46950501

IUPACN-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
SMILESCC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C26H25F2N5O3/c1-3-17(15-33-25(35)12-11-22(30-33)16-9-10-20(27)21(28)13-16)29-24(34)14-23-18-7-5-6-8-19(18)26(36)32(4-2)31-23/h5-13,17H,3-4,14-15H2,1-2H3,(H,29,34)/t17-/m1/s1
InChIKeyXOMCUIDANNGORT-QGZVFWFLSA-N
MW493.51 g/mol
LogP3.06
Rot. Bonds8

About N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide

N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 46950501) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
PubChem CID46950501
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC NameN-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
SMILESCC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C26H25F2N5O3/c1-3-17(15-33-25(35)12-11-22(30-33)16-9-10-20(27)21(28)13-16)29-24(34)14-23-18-7-5-6-8-19(18)26(36)32(4-2)31-23/h5-13,17H,3-4,14-15H2,1-2H3,(H,29,34)/t17-/m1/s1
InChIKeyXOMCUIDANNGORT-QGZVFWFLSA-N
XLogP3.06
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(1H-indol-3-yl)acetamide
CID 16671446
2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
CID 95791753
2-(3-ethyl-4-oxophthalazin-1-yl)-N-[(2R)-1-morpholin-4-ylbutan-2-yl]acetamide
CID 51593829
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 46959330
(2S)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]oxolane-2-carboxamide
CID 51494130
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46952423
2-ethyl-6-(4-fluoro-3-hydroxyphenyl)pyridazin-3-one
CID 82105419
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]acetamide
CID 91821014
2-(4-oxo-3H-phthalazin-1-yl)-N-[(2R)-1-(1-oxophthalazin-2-yl)butan-2-yl]acetamide
CID 16671484
3-(3,4-difluorophenyl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 46105471
2-(4-fluorophenyl)-N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]acetamide
CID 95791852
2-(3,4-difluorophenyl)-N-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetamide
CID 55501858

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide (CID 46950501) is N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide is CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12.
What is the InChIKey of N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is XOMCUIDANNGORT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-3-17(15-33-25(35)12-11-22(30-33)16-9-10-20(27)21(28)13-16)29-24(34)14-23-18-7-5-6-8-19(18)26(36)32(4-2)31-23/h5-13,17H,3-4,14-15H2,1-2H3,(H,29,34)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide?
N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 493.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 46950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).