2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine

C22H23FN6O2 — CID 67995583

IUPAC2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C22H23FN6O2/c1-27(17-6-5-11-24-15-17)21-10-9-20(29(30)31)22(26-21)25-16-7-8-19(18(23)14-16)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26)
InChIKeyIXSQULSOQXZDHY-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.03
Rot. Bonds6

About 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine

2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (PubChem CID 67995583) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
PubChem CID67995583
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
SMILESCN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C22H23FN6O2/c1-27(17-6-5-11-24-15-17)21-10-9-20(29(30)31)22(26-21)25-16-7-8-19(18(23)14-16)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26)
InChIKeyIXSQULSOQXZDHY-UHFFFAOYSA-N
XLogP5.03
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine (CID 67995583) is 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is CN(c1cccnc1)c1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCCC3)c(F)c2)n1.
What is the InChIKey of 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
The InChIKey is IXSQULSOQXZDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-27(17-6-5-11-24-15-17)21-10-9-20(29(30)31)22(26-21)25-16-7-8-19(18(23)14-16)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26).
What are the key properties of 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine?
2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine has a molecular weight of 422.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-piperidin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine is sourced from PubChem (CID 67995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).