2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine

C20H21FN4O2 — CID 68724880

IUPAC2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1cccc(C#CC(F)C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H21FN4O2/c1-14-4-3-5-17(22-14)7-8-18(21)16-10-12-24(13-11-16)20-19(25(26)27)9-6-15(2)23-20/h3-6,9,16,18H,10-13H2,1-2H3
InChIKeyHIPCTNAORVDIPU-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.61
Rot. Bonds3

About 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine

2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine (PubChem CID 68724880) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine
PubChem CID68724880
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1cccc(C#CC(F)C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H21FN4O2/c1-14-4-3-5-17(22-14)7-8-18(21)16-10-12-24(13-11-16)20-19(25(26)27)9-6-15(2)23-20/h3-6,9,16,18H,10-13H2,1-2H3
InChIKeyHIPCTNAORVDIPU-UHFFFAOYSA-N
XLogP3.61
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine?
The IUPAC name of 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine (CID 68724880) is 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine?
The canonical SMILES for 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine is Cc1cccc(C#CC(F)C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine?
The InChIKey is HIPCTNAORVDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-14-4-3-5-17(22-14)7-8-18(21)16-10-12-24(13-11-16)20-19(25(26)27)9-6-15(2)23-20/h3-6,9,16,18H,10-13H2,1-2H3.
What are the key properties of 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine?
2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine has a molecular weight of 368.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine is sourced from PubChem (CID 68724880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).