5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine

C20H17FN4 — CID 118258287

IUPAC5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine
SMILESCCc1nccc(-c2ccc(CF)nc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H17FN4/c1-2-19-18(7-3-14-4-8-20(22)25-12-14)17(9-10-23-19)15-5-6-16(11-21)24-13-15/h4-6,8-10,12-13H,2,11H2,1H3,(H2,22,25)
InChIKeyPWSHTKXSJHQKEK-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.55
Rot. Bonds3

About 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine

5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine (PubChem CID 118258287) has the molecular formula C20H17FN4 and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine
PubChem CID118258287
Molecular FormulaC20H17FN4
Molecular Weight332.38 g/mol
Exact Mass332.14
IUPAC Name5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine
SMILESCCc1nccc(-c2ccc(CF)nc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H17FN4/c1-2-19-18(7-3-14-4-8-20(22)25-12-14)17(9-10-23-19)15-5-6-16(11-21)24-13-15/h4-6,8-10,12-13H,2,11H2,1H3,(H2,22,25)
InChIKeyPWSHTKXSJHQKEK-UHFFFAOYSA-N
XLogP3.55
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine (CID 118258287) is 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine is CCc1nccc(-c2ccc(CF)nc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine?
The InChIKey is PWSHTKXSJHQKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4/c1-2-19-18(7-3-14-4-8-20(22)25-12-14)17(9-10-23-19)15-5-6-16(11-21)24-13-15/h4-6,8-10,12-13H,2,11H2,1H3,(H2,22,25).
What are the key properties of 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine?
5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine has a molecular weight of 332.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-ethyl-4-[6-(fluoromethyl)-3-pyridinyl]-3-pyridinyl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 118258287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).