N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

C20H21F2N5O3 — CID 16671456

IUPACN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1CC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C
InChIInChI=1S/C20H21F2N5O3/c1-11(2)18(23-19(28)9-17-12(3)25-30-26-17)10-27-20(29)7-6-16(24-27)13-4-5-14(21)15(22)8-13/h4-8,11,18H,9-10H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyREGFJTZDZSSEPV-GOSISDBHSA-N
MW417.42 g/mol
LogP2.26
Rot. Bonds7

About N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 16671456) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID16671456
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1CC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C
InChIInChI=1S/C20H21F2N5O3/c1-11(2)18(23-19(28)9-17-12(3)25-30-26-17)10-27-20(29)7-6-16(24-27)13-4-5-14(21)15(22)8-13/h4-8,11,18H,9-10H2,1-3H3,(H,23,28)/t18-/m1/s1
InChIKeyREGFJTZDZSSEPV-GOSISDBHSA-N
XLogP2.26
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.26
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-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16671445
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(3S)-5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
CID 26398459
4-fluoro-N-({1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}methyl)benzamide
CID 45226099
N-[(2R)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 46981748
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 92430787
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095239
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
N-(3,4-difluorobenzyl)-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}propanamide
CID 45168393
3-(2-fluorobenzyl)-1-methyl-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
CID 45929793
N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91834572
N-[(1S)-1-(4-fluorophenyl)propyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 95857380
N-[(1R)-1-(4-fluorophenyl)propyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 95857381

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 16671456) is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1nonc1CC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is REGFJTZDZSSEPV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-11(2)18(23-19(28)9-17-12(3)25-30-26-17)10-27-20(29)7-6-16(24-27)13-4-5-14(21)15(22)8-13/h4-8,11,18H,9-10H2,1-3H3,(H,23,28)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 417.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]-3-methylbutan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 16671456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).