N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine

C23H25FN6O2 — CID 18348694

IUPACN-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCN(c3ccncc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C23H25FN6O2/c24-19-2-4-20(5-3-19)29(21-8-10-25-11-9-21)13-1-12-27-14-16-28(17-15-27)23-7-6-22(18-26-23)30(31)32/h2-11,18H,1,12-17H2
InChIKeyRERKMHVOSJDGGB-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.87
Rot. Bonds8

About N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine

N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine (PubChem CID 18348694) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine
PubChem CID18348694
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC NameN-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCN(c3ccncc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C23H25FN6O2/c24-19-2-4-20(5-3-19)29(21-8-10-25-11-9-21)13-1-12-27-14-16-28(17-15-27)23-7-6-22(18-26-23)30(31)32/h2-11,18H,1,12-17H2
InChIKeyRERKMHVOSJDGGB-UHFFFAOYSA-N
XLogP3.87
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine (CID 18348694) is N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine is O=[N+]([O-])c1ccc(N2CCN(CCCN(c3ccncc3)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine?
The InChIKey is RERKMHVOSJDGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c24-19-2-4-20(5-3-19)29(21-8-10-25-11-9-21)13-1-12-27-14-16-28(17-15-27)23-7-6-22(18-26-23)30(31)32/h2-11,18H,1,12-17H2.
What are the key properties of N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine?
N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine has a molecular weight of 436.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]pyridin-4-amine is sourced from PubChem (CID 18348694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).