5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine

C15H16BrFN6O2 — CID 69177002

IUPAC5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3cncc(F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16BrFN6O2/c16-12-8-20-15(18)14(23(24)25)13(12)22-3-1-21(2-4-22)9-10-5-11(17)7-19-6-10/h5-8H,1-4,9H2,(H2,18,20)
InChIKeyQYYIQSDMQYVRAF-UHFFFAOYSA-N
MW411.24 g/mol
LogP2.19
Rot. Bonds4

About 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine

5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine (PubChem CID 69177002) has the molecular formula C15H16BrFN6O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine
PubChem CID69177002
Molecular FormulaC15H16BrFN6O2
Molecular Weight411.24 g/mol
Exact Mass410.05
IUPAC Name5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3cncc(F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16BrFN6O2/c16-12-8-20-15(18)14(23(24)25)13(12)22-3-1-21(2-4-22)9-10-5-11(17)7-19-6-10/h5-8H,1-4,9H2,(H2,18,20)
InChIKeyQYYIQSDMQYVRAF-UHFFFAOYSA-N
XLogP2.19
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine (CID 69177002) is 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine is Nc1ncc(Br)c(N2CCN(Cc3cncc(F)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine?
The InChIKey is QYYIQSDMQYVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN6O2/c16-12-8-20-15(18)14(23(24)25)13(12)22-3-1-21(2-4-22)9-10-5-11(17)7-19-6-10/h5-8H,1-4,9H2,(H2,18,20).
What are the key properties of 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine?
5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine has a molecular weight of 411.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 69177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).