N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide

C18H22FN3O3 — CID 96526002

IUPACN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)N[C@H](COc2ccccc2F)C(C)(C)C)ccc1=O
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)15(11-25-14-8-6-5-7-12(14)19)20-17(24)13-9-10-16(23)22(4)21-13/h5-10,15H,11H2,1-4H3,(H,20,24)/t15-/m1/s1
InChIKeyYMMBBYDNNHZCNB-OAHLLOKOSA-N
MW347.39 g/mol
LogP2.14
Rot. Bonds5

About N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 96526002) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID96526002
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC NameN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)N[C@H](COc2ccccc2F)C(C)(C)C)ccc1=O
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)15(11-25-14-8-6-5-7-12(14)19)20-17(24)13-9-10-16(23)22(4)21-13/h5-10,15H,11H2,1-4H3,(H,20,24)/t15-/m1/s1
InChIKeyYMMBBYDNNHZCNB-OAHLLOKOSA-N
XLogP2.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluorophenoxy)-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55799758
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-methoxythiophene-2-carboxamide
CID 86940750
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86940693
N-[1-(2-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 17429467
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]propanamide
CID 86940688
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 86940680
N-[1-(2,6-dimethylphenoxy)-3,3-dimethylbutan-2-yl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 71854748
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 86940734

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 96526002) is N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)N[C@H](COc2ccccc2F)C(C)(C)C)ccc1=O.
What is the InChIKey of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is YMMBBYDNNHZCNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)15(11-25-14-8-6-5-7-12(14)19)20-17(24)13-9-10-16(23)22(4)21-13/h5-10,15H,11H2,1-4H3,(H,20,24)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 96526002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).