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

C22H20F2N6O2 — CID 95791753

IUPAC2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
SMILESCC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H20F2N6O2/c1-2-15(25-21(31)13-29-20-6-4-3-5-19(20)26-28-29)12-30-22(32)10-9-18(27-30)14-7-8-16(23)17(24)11-14/h3-11,15H,2,12-13H2,1H3,(H,25,31)/t15-/m1/s1
InChIKeyQHPNKIUCGTVJIQ-OAHLLOKOSA-N
MW438.44 g/mol
LogP2.53
Rot. Bonds7

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

2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide (PubChem CID 95791753) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
PubChem CID95791753
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide
SMILESCC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H20F2N6O2/c1-2-15(25-21(31)13-29-20-6-4-3-5-19(20)26-28-29)12-30-22(32)10-9-18(27-30)14-7-8-16(23)17(24)11-14/h3-11,15H,2,12-13H2,1H3,(H,25,31)/t15-/m1/s1
InChIKeyQHPNKIUCGTVJIQ-OAHLLOKOSA-N
XLogP2.53
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.53
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
N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(3-ethyl-4-oxophthalazin-1-yl)acetamide
CID 46950501
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 46959330
2-[[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 134051745
(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-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)propyl]acetamide
CID 134035226
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 8025586
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
3-(benzimidazol-1-yl)-N-[(2R)-1-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)butan-2-yl]propanamide
CID 16671433

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide (CID 95791753) is 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide is CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide?
The InChIKey is QHPNKIUCGTVJIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-2-15(25-21(31)13-29-20-6-4-3-5-19(20)26-28-29)12-30-22(32)10-9-18(27-30)14-7-8-16(23)17(24)11-14/h3-11,15H,2,12-13H2,1H3,(H,25,31)/t15-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide?
2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide has a molecular weight of 438.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 95791753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).