N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide

C22H30FN7 — CID 167443941

IUPACN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2ccccn2)[C@@H](C)C1
InChIInChI=1S/C22H30FN7/c1-15(2)10-17-11-19(23)21(22(24)27-28-25)20(12-17)30-9-8-29(16(3)13-30)14-18-6-4-5-7-26-18/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H3,24,25,27)/t16-/m0/s1
InChIKeyPUOMLYZKDSXGKQ-INIZCTEOSA-N
MW411.53 g/mol
LogP3.78
Rot. Bonds7

About N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide

N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide (PubChem CID 167443941) has the molecular formula C22H30FN7 and a molecular weight of 411.53 g/mol. Its IUPAC name is N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide
PubChem CID167443941
Molecular FormulaC22H30FN7
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC NameN'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2ccccn2)[C@@H](C)C1
InChIInChI=1S/C22H30FN7/c1-15(2)10-17-11-19(23)21(22(24)27-28-25)20(12-17)30-9-8-29(16(3)13-30)14-18-6-4-5-7-26-18/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H3,24,25,27)/t16-/m0/s1
InChIKeyPUOMLYZKDSXGKQ-INIZCTEOSA-N
XLogP3.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide (CID 167443941) is N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide is [H]/N=N/N=C(N)c1c(F)cc(CC(C)C)cc1N1CCN(Cc2ccccn2)[C@@H](C)C1.
What is the InChIKey of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
The InChIKey is PUOMLYZKDSXGKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30FN7/c1-15(2)10-17-11-19(23)21(22(24)27-28-25)20(12-17)30-9-8-29(16(3)13-30)14-18-6-4-5-7-26-18/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H3,24,25,27)/t16-/m0/s1.
What are the key properties of N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide?
N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide has a molecular weight of 411.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-diazenyl-2-fluoro-4-(2-methylpropyl)-6-[(3S)-3-methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 167443941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).