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

C23H25FN6O2 — CID 140572074

IUPAC2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCC1C(F)CCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25FN6O2/c1-16-20(24)3-2-14-29(16)19-6-4-18(5-7-19)27-23-21(30(31)32)8-9-22(28-23)26-15-17-10-12-25-13-11-17/h4-13,16,20H,2-3,14-15H2,1H3,(H2,26,27,28)
InChIKeyQZZMSNWWAMRBBC-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.07
Rot. Bonds7

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

2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (PubChem CID 140572074) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
PubChem CID140572074
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCC1C(F)CCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25FN6O2/c1-16-20(24)3-2-14-29(16)19-6-4-18(5-7-19)27-23-21(30(31)32)8-9-22(28-23)26-15-17-10-12-25-13-11-17/h4-13,16,20H,2-3,14-15H2,1H3,(H2,26,27,28)
InChIKeyQZZMSNWWAMRBBC-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
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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Related Compounds

5-Nitro-N-phenylpyridin-2-amine
CID 81268
2-Benzylamino-5-nitropyridine
CID 261542
1-(3-Nitropyridin-2-yl)piperazine
CID 3778834
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
N,N-dimethyl-N'-(5-nitropyridin-2-yl)benzene-1,4-diamine
CID 3146301
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384
2-Cyclohexylamino-5-nitropyridine
CID 261538

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (CID 140572074) is 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is CC1C(F)CCCN1c1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The InChIKey is QZZMSNWWAMRBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-16-20(24)3-2-14-29(16)19-6-4-18(5-7-19)27-23-21(30(31)32)8-9-22(28-23)26-15-17-10-12-25-13-11-17/h4-13,16,20H,2-3,14-15H2,1H3,(H2,26,27,28).
What are the key properties of 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
2-N-[4-(3-fluoro-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 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-fluoro-2-methylpiperidin-1-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 140572074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).