3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C21H26F2N6O — CID 109451157

IUPAC3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H26F2N6O/c1-15-3-6-19(26-14-15)27-20(30)7-8-25-21(24-2)29-11-9-28(10-12-29)18-13-16(22)4-5-17(18)23/h3-6,13-14H,7-12H2,1-2H3,(H,24,25)(H,26,27,30)
InChIKeyUJJKLVVJYLZZPB-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.39
Rot. Bonds5

About 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 109451157) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID109451157
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H26F2N6O/c1-15-3-6-19(26-14-15)27-20(30)7-8-25-21(24-2)29-11-9-28(10-12-29)18-13-16(22)4-5-17(18)23/h3-6,13-14H,7-12H2,1-2H3,(H,24,25)(H,26,27,30)
InChIKeyUJJKLVVJYLZZPB-UHFFFAOYSA-N
XLogP2.39
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109451299
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
N-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide
CID 109451341
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 109448869
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451416

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 109451157) is 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is UJJKLVVJYLZZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-15-3-6-19(26-14-15)27-20(30)7-8-25-21(24-2)29-11-9-28(10-12-29)18-13-16(22)4-5-17(18)23/h3-6,13-14H,7-12H2,1-2H3,(H,24,25)(H,26,27,30).
What are the key properties of 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 109451157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).