N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide

C24H26FN7S — CID 70915060

IUPACN'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide
SMILESC/C=C(CSc1nc(N)c(C#N)c(N2CCCCC2)c1C#N)\N=C(/C)Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN7S/c1-3-18(29-16(2)30-19-9-7-17(25)8-10-19)15-33-24-21(14-27)22(20(13-26)23(28)31-24)32-11-5-4-6-12-32/h3,7-10H,4-6,11-12,15H2,1-2H3,(H2,28,31)(H,29,30)/b18-3-
InChIKeyGPUIAXKVYURMKB-ZUWFHJRGSA-N
MW463.59 g/mol
LogP5.06
Rot. Bonds6

About N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide

N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide (PubChem CID 70915060) has the molecular formula C24H26FN7S and a molecular weight of 463.59 g/mol. Its IUPAC name is N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide
PubChem CID70915060
Molecular FormulaC24H26FN7S
Molecular Weight463.59 g/mol
Exact Mass463.20
IUPAC NameN'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide
SMILESC/C=C(CSc1nc(N)c(C#N)c(N2CCCCC2)c1C#N)\N=C(/C)Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN7S/c1-3-18(29-16(2)30-19-9-7-17(25)8-10-19)15-33-24-21(14-27)22(20(13-26)23(28)31-24)32-11-5-4-6-12-32/h3,7-10H,4-6,11-12,15H2,1-2H3,(H2,28,31)(H,29,30)/b18-3-
InChIKeyGPUIAXKVYURMKB-ZUWFHJRGSA-N
XLogP5.06
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide?
The IUPAC name of N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide (CID 70915060) is N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide.
What is the SMILES notation for N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide?
The canonical SMILES for N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide is C/C=C(CSc1nc(N)c(C#N)c(N2CCCCC2)c1C#N)\N=C(/C)Nc1ccc(F)cc1.
What is the InChIKey of N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide?
The InChIKey is GPUIAXKVYURMKB-ZUWFHJRGSA-N. The full InChI is InChI=1S/C24H26FN7S/c1-3-18(29-16(2)30-19-9-7-17(25)8-10-19)15-33-24-21(14-27)22(20(13-26)23(28)31-24)32-11-5-4-6-12-32/h3,7-10H,4-6,11-12,15H2,1-2H3,(H2,28,31)(H,29,30)/b18-3-.
What are the key properties of N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide?
N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide has a molecular weight of 463.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[(6-amino-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl)sulfanyl]but-2-en-2-yl]-N-(4-fluorophenyl)ethanimidamide is sourced from PubChem (CID 70915060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).