N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide

C23H25FN8O — CID 174184259

IUPACN-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(-c2ccc(F)nc2)c(N2CCC(/C(=N/[H])N(C)/C=N/[H])CC2)c1C#N
InChIInChI=1S/C23H25FN8O/c1-14(33)30-22(27)18-5-4-17(16-3-6-20(24)29-12-16)21(19(18)11-25)32-9-7-15(8-10-32)23(28)31(2)13-26/h3-6,12-13,15,26,28H,7-10H2,1-2H3,(H2,27,30,33)/b26-13+,28-23-
InChIKeyRRTAUNCJZKQCMQ-CBZRZELWSA-N
MW448.51 g/mol
LogP2.95
Rot. Bonds5

About N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide

N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide (PubChem CID 174184259) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide.

Molecular Properties

Compound NameN-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide
PubChem CID174184259
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC NameN-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(-c2ccc(F)nc2)c(N2CCC(/C(=N/[H])N(C)/C=N/[H])CC2)c1C#N
InChIInChI=1S/C23H25FN8O/c1-14(33)30-22(27)18-5-4-17(16-3-6-20(24)29-12-16)21(19(18)11-25)32-9-7-15(8-10-32)23(28)31(2)13-26/h3-6,12-13,15,26,28H,7-10H2,1-2H3,(H2,27,30,33)/b26-13+,28-23-
InChIKeyRRTAUNCJZKQCMQ-CBZRZELWSA-N
XLogP2.95
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyano-5-methylbenzyl)-2-(6-methyl-2-oxo-3-(2-(pyridin-2-yl)ethylamino)pyrazin-1(2H)-yl)acetamide
CID 53322357
2-(4-pyridin-2-ylpiperazin-1-yl)-N-(2,3,5,6-tetramethylphenyl)acetamide
CID 13118142
4-[8-[(1-Acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile
CID 59534931
(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile
CID 59535240
3-[8-[(1-Acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
CID 59535242
3-Fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 70903801
1-Ethyl-3-[7-(6-fluoro-3-pyridinyl)-3-methyl-3,4-dihydroquinolin-2-yl]urea
CID 71160949
1-Ethanimidoyl-6-(5-fluoro-3-pyridinyl)-2-imino-3,4-dihydroquinoline-5-carbonitrile
CID 89968705
5-Cyclopropyl-1-ethanimidoyl-6-(5-fluoro-3-pyridinyl)-3,4-dihydroquinolin-2-imine
CID 89968707
6-[[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 90428314
rac-6-(((2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl)amino)nicotinonitrile
CID 90428603
2-[[(2S,3R,4R)-1-acetyl-6-fluoro-2,3-dimethyl-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 90434990

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide?
The IUPAC name of N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide (CID 174184259) is N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide.
What is the SMILES notation for N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide?
The canonical SMILES for N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide is [H]/N=C(\NC(C)=O)c1ccc(-c2ccc(F)nc2)c(N2CCC(/C(=N/[H])N(C)/C=N/[H])CC2)c1C#N.
What is the InChIKey of N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide?
The InChIKey is RRTAUNCJZKQCMQ-CBZRZELWSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-14(33)30-22(27)18-5-4-17(16-3-6-20(24)29-12-16)21(19(18)11-25)32-9-7-15(8-10-32)23(28)31(2)13-26/h3-6,12-13,15,26,28H,7-10H2,1-2H3,(H2,27,30,33)/b26-13+,28-23-.
What are the key properties of N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide?
N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(6-fluoro-3-pyridinyl)-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)piperidin-1-yl]benzenecarboximidoyl]acetamide is sourced from PubChem (CID 174184259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).