6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine

C17H18BrF2N5O2 — CID 89494334

IUPAC6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine
SMILESCCN1CCN(c2c(F)cc(Nc3nc(Br)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C17H18BrF2N5O2/c1-2-23-5-7-24(8-6-23)16-12(19)9-11(10-13(16)20)21-17-14(25(26)27)3-4-15(18)22-17/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)
InChIKeyHIHBVQOWVUHHPJ-UHFFFAOYSA-N
MW442.26 g/mol
LogP3.92
Rot. Bonds5

About 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine

6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine (PubChem CID 89494334) has the molecular formula C17H18BrF2N5O2 and a molecular weight of 442.26 g/mol. Its IUPAC name is 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine
PubChem CID89494334
Molecular FormulaC17H18BrF2N5O2
Molecular Weight442.26 g/mol
Exact Mass441.06
IUPAC Name6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine
SMILESCCN1CCN(c2c(F)cc(Nc3nc(Br)ccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C17H18BrF2N5O2/c1-2-23-5-7-24(8-6-23)16-12(19)9-11(10-13(16)20)21-17-14(25(26)27)3-4-15(18)22-17/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)
InChIKeyHIHBVQOWVUHHPJ-UHFFFAOYSA-N
XLogP3.92
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine?
The IUPAC name of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine (CID 89494334) is 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine?
The canonical SMILES for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine is CCN1CCN(c2c(F)cc(Nc3nc(Br)ccc3[N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine?
The InChIKey is HIHBVQOWVUHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N5O2/c1-2-23-5-7-24(8-6-23)16-12(19)9-11(10-13(16)20)21-17-14(25(26)27)3-4-15(18)22-17/h3-4,9-10H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine?
6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine has a molecular weight of 442.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(4-ethylpiperazin-1-yl)-3,5-difluorophenyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 89494334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).