2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine

C22H23FN6O2 — CID 67997024

IUPAC2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCCC(F)C2)n1
InChIInChI=1S/C22H23FN6O2/c1-27(17-10-12-24-13-11-17)21-9-8-20(29(30)31)22(26-21)25-18-6-2-3-7-19(18)28-14-4-5-16(23)15-28/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,25,26)
InChIKeyNBGPEZBAYQOELK-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.83
Rot. Bonds6

About 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine

2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine (PubChem CID 67997024) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
PubChem CID67997024
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
SMILESCN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCCC(F)C2)n1
InChIInChI=1S/C22H23FN6O2/c1-27(17-10-12-24-13-11-17)21-9-8-20(29(30)31)22(26-21)25-18-6-2-3-7-19(18)28-14-4-5-16(23)15-28/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,25,26)
InChIKeyNBGPEZBAYQOELK-UHFFFAOYSA-N
XLogP4.83
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.83
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 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine (CID 67997024) is 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine is CN(c1ccncc1)c1ccc([N+](=O)[O-])c(Nc2ccccc2N2CCCC(F)C2)n1.
What is the InChIKey of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
The InChIKey is NBGPEZBAYQOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-27(17-10-12-24-13-11-17)21-9-8-20(29(30)31)22(26-21)25-18-6-2-3-7-19(18)28-14-4-5-16(23)15-28/h2-3,6-13,16H,4-5,14-15H2,1H3,(H,25,26).
What are the key properties of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine?
2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine has a molecular weight of 422.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine is sourced from PubChem (CID 67997024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).