N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide

C17H19F2N3OS — CID 18087478

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
SMILESCC1c2cccn2CCN1CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H19F2N3OS/c1-12-15-3-2-8-21(15)9-10-22(12)11-16(23)20-13-4-6-14(7-5-13)24-17(18)19/h2-8,12,17H,9-11H2,1H3,(H,20,23)
InChIKeyAVHAMMVBFIXUMK-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.82
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide (PubChem CID 18087478) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
PubChem CID18087478
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
SMILESCC1c2cccn2CCN1CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H19F2N3OS/c1-12-15-3-2-8-21(15)9-10-22(12)11-16(23)20-13-4-6-14(7-5-13)24-17(18)19/h2-8,12,17H,9-11H2,1H3,(H,20,23)
InChIKeyAVHAMMVBFIXUMK-UHFFFAOYSA-N
XLogP3.82
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]benzoate
CID 43013020
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801831
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
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CID 18087503
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
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CID 39718821
2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
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N-(5-acetamido-2-methoxyphenyl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 17445310
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8701244
N-(4-methylphenyl)-2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 55601063
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 111462087
2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 25494785

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide (CID 18087478) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide is CC1c2cccn2CCN1CC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide?
The InChIKey is AVHAMMVBFIXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-12-15-3-2-8-21(15)9-10-22(12)11-16(23)20-13-4-6-14(7-5-13)24-17(18)19/h2-8,12,17H,9-11H2,1H3,(H,20,23).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide has a molecular weight of 351.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide is sourced from PubChem (CID 18087478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).