N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide

C20H24FN5O2 — CID 87102865

IUPACN-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
SMILESCC(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O2/c1-15-6-7-18(12-22-15)26(14-27)23-19-5-3-4-17(20(19)21)13-24-8-10-25(11-9-24)16(2)28/h3-7,12,14,23H,8-11,13H2,1-2H3
InChIKeyCREOOIJPJHCGFN-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.18
Rot. Bonds6

About N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide

N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide (PubChem CID 87102865) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide.

Molecular Properties

Compound NameN-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
PubChem CID87102865
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC NameN-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
SMILESCC(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O2/c1-15-6-7-18(12-22-15)26(14-27)23-19-5-3-4-17(20(19)21)13-24-8-10-25(11-9-24)16(2)28/h3-7,12,14,23H,8-11,13H2,1-2H3
InChIKeyCREOOIJPJHCGFN-UHFFFAOYSA-N
XLogP2.18
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
CID 87361504
[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate
CID 87772923
methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
CID 150289237
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 160795142
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;carbanide;methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate;N-(6-methyl-3-pyridinyl)acetamide;palladium;dihydrochloride
CID 167556579
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[4-[[3-fluoro-5-[(6-methyl-3-pyridinyl)amino]phenyl]methyl]piperazin-1-yl]ethanone
CID 156534539
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The IUPAC name of N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide (CID 87102865) is N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide.
What is the SMILES notation for N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The canonical SMILES for N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide is CC(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)CC1.
What is the InChIKey of N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The InChIKey is CREOOIJPJHCGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-15-6-7-18(12-22-15)26(14-27)23-19-5-3-4-17(20(19)21)13-24-8-10-25(11-9-24)16(2)28/h3-7,12,14,23H,8-11,13H2,1-2H3.
What are the key properties of N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide has a molecular weight of 385.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide is sourced from PubChem (CID 87102865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).