1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid

C24H24F2N4O3 — CID 177060480

IUPAC1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(-n2ccnc(Nc3ccccc3C(F)F)c2=O)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C24H24F2N4O3/c1-14-9-17(10-15(2)19(14)13-29-11-16(12-29)24(32)33)30-8-7-27-22(23(30)31)28-20-6-4-3-5-18(20)21(25)26/h3-10,16,21H,11-13H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyVZXFSNTUKJGARI-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.05
Rot. Bonds7

About 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 177060480) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID177060480
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(-n2ccnc(Nc3ccccc3C(F)F)c2=O)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C24H24F2N4O3/c1-14-9-17(10-15(2)19(14)13-29-11-16(12-29)24(32)33)30-8-7-27-22(23(30)31)28-20-6-4-3-5-18(20)21(25)26/h3-10,16,21H,11-13H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyVZXFSNTUKJGARI-UHFFFAOYSA-N
XLogP4.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 177060441
3-(benzylamino)-1-(3,5-dimethylphenyl)pyrazin-2-one
CID 20941608
1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930184
1-(3,5-dimethylphenyl)-3-[[(2S)-2-phenylpropyl]amino]pyrazin-2-one
CID 41434796
1-(3,5-dimethylphenyl)-3-[[(2R)-2-phenylpropyl]amino]pyrazin-2-one
CID 41434797
1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 168812524
1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930531
N-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]pyridine-2-carboxamide
CID 53118384
1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(quinolin-8-ylamino)phenyl]phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 155379392
methyl 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]piperidine-4-carboxylate
CID 166534524
3-[(2-chlorophenyl)methylamino]-1-(3,4-dimethylphenyl)pyrazin-2-one
CID 20941598
1-(4-ethoxyphenyl)-3-(3-oxo-4-phenylpyrazin-2-yl)urea
CID 53118323

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid (CID 177060480) is 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(-n2ccnc(Nc3ccccc3C(F)F)c2=O)cc(C)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VZXFSNTUKJGARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-14-9-17(10-15(2)19(14)13-29-11-16(12-29)24(32)33)30-8-7-27-22(23(30)31)28-20-6-4-3-5-18(20)21(25)26/h3-10,16,21H,11-13H2,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[2-(difluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 177060480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).