2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

C22H23FN6O2 — CID 67995584

IUPAC2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCCC(F)C1
InChIInChI=1S/C22H23FN6O2/c23-17-6-4-12-28(15-17)19-8-2-1-7-18(19)26-22-20(29(30)31)9-10-21(27-22)25-14-16-5-3-11-24-13-16/h1-3,5,7-11,13,17H,4,6,12,14-15H2,(H2,25,26,27)
InChIKeyPZRZELBZZQHFBP-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.68
Rot. Bonds7

About 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine

2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (PubChem CID 67995584) 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]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
PubChem CID67995584
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCCC(F)C1
InChIInChI=1S/C22H23FN6O2/c23-17-6-4-12-28(15-17)19-8-2-1-7-18(19)26-22-20(29(30)31)9-10-21(27-22)25-14-16-5-3-11-24-13-16/h1-3,5,7-11,13,17H,4,6,12,14-15H2,(H2,25,26,27)
InChIKeyPZRZELBZZQHFBP-UHFFFAOYSA-N
XLogP4.68
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
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]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine (CID 67995584) is 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCc2cccnc2)nc1Nc1ccccc1N1CCCC(F)C1.
What is the InChIKey of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
The InChIKey is PZRZELBZZQHFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-17-6-4-12-28(15-17)19-8-2-1-7-18(19)26-22-20(29(30)31)9-10-21(27-22)25-14-16-5-3-11-24-13-16/h1-3,5,7-11,13,17H,4,6,12,14-15H2,(H2,25,26,27).
What are the key properties of 2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine?
2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine has a molecular weight of 422.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 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]-3-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67995584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).