methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate

C22H18FN3O2 — CID 58235283

IUPACmethyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate
SMILESCCc1nccc(-c2ccc(C(=O)OC)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H18FN3O2/c1-3-20-17(7-4-14-5-9-21(24)26-13-14)16(10-11-25-20)15-6-8-18(19(23)12-15)22(27)28-2/h5-6,8-13H,3H2,1-2H3,(H2,24,26)
InChIKeyQXJRSRVVHIQXKJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.61
Rot. Bonds3

About methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate

methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate (PubChem CID 58235283) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate
PubChem CID58235283
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate
SMILESCCc1nccc(-c2ccc(C(=O)OC)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H18FN3O2/c1-3-20-17(7-4-14-5-9-21(24)26-13-14)16(10-11-25-20)15-6-8-18(19(23)12-15)22(27)28-2/h5-6,8-13H,3H2,1-2H3,(H2,24,26)
InChIKeyQXJRSRVVHIQXKJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate (CID 58235283) is methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate is CCc1nccc(-c2ccc(C(=O)OC)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate?
The InChIKey is QXJRSRVVHIQXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-3-20-17(7-4-14-5-9-21(24)26-13-14)16(10-11-25-20)15-6-8-18(19(23)12-15)22(27)28-2/h5-6,8-13H,3H2,1-2H3,(H2,24,26).
What are the key properties of methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate?
methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate has a molecular weight of 375.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 58235283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).