N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide

C18H21F2N3O2 — CID 46959327

IUPACN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C(C)C
InChIInChI=1S/C18H21F2N3O2/c1-4-13(21-18(25)11(2)3)10-23-17(24)8-7-16(22-23)12-5-6-14(19)15(20)9-12/h5-9,11,13H,4,10H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyLCFIWRCKSNHZKQ-ZDUSSCGKSA-N
MW349.38 g/mol
LogP2.74
Rot. Bonds6

About N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide

N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide (PubChem CID 46959327) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide
PubChem CID46959327
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C(C)C
InChIInChI=1S/C18H21F2N3O2/c1-4-13(21-18(25)11(2)3)10-23-17(24)8-7-16(22-23)12-5-6-14(19)15(20)9-12/h5-9,11,13H,4,10H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyLCFIWRCKSNHZKQ-ZDUSSCGKSA-N
XLogP2.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-Oxo-3-phenylpyridazin-1(6H)-yl)-N-(1-phenylethyl)ethanimidic acid
CID 5053474
2-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)-N-phenethylacetamide
CID 5070704
N-benzyl-3-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]propanamide
CID 2810676
N-(4-fluorobenzyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3295263
N-(4-fluorobenzyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 4582595
N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 5099386
(Z)-N-[1-Methyl-2-phenyl-eth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-acrylamide
CID 9699567
5-Methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
CID 66510155
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3235823
N-[2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]acetamide
CID 3236319
N-allyl-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3236540
N-[2-(2-methylpiperidin-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3237431

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide (CID 46959327) is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide is CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C(C)C.
What is the InChIKey of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide?
The InChIKey is LCFIWRCKSNHZKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-4-13(21-18(25)11(2)3)10-23-17(24)8-7-16(22-23)12-5-6-14(19)15(20)9-12/h5-9,11,13H,4,10H2,1-3H3,(H,21,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide?
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide has a molecular weight of 349.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 46959327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).