2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

C23H25FN6O2 — CID 67995304

IUPAC2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCC1CCCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C23H25FN6O2/c1-16-4-2-3-13-29(16)20-6-5-18(14-19(20)24)27-23-21(30(31)32)7-8-22(28-23)26-15-17-9-11-25-12-10-17/h5-12,14,16H,2-4,13,15H2,1H3,(H2,26,27,28)
InChIKeyBMXQVFUJOFMXNX-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.26
Rot. Bonds7

About 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (PubChem CID 67995304) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
PubChem CID67995304
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCC1CCCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C23H25FN6O2/c1-16-4-2-3-13-29(16)20-6-5-18(14-19(20)24)27-23-21(30(31)32)7-8-22(28-23)26-15-17-9-11-25-12-10-17/h5-12,14,16H,2-4,13,15H2,1H3,(H2,26,27,28)
InChIKeyBMXQVFUJOFMXNX-UHFFFAOYSA-N
XLogP5.26
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.26
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-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (CID 67995304) is 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is CC1CCCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1F.
What is the InChIKey of 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The InChIKey is BMXQVFUJOFMXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-16-4-2-3-13-29(16)20-6-5-18(14-19(20)24)27-23-21(30(31)32)7-8-22(28-23)26-15-17-9-11-25-12-10-17/h5-12,14,16H,2-4,13,15H2,1H3,(H2,26,27,28).
What are the key properties of 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine has a molecular weight of 436.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67995304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).