methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate

C22H22FN3O4 — CID 118654825

IUPACmethyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate
SMILESCCOc1cc(-c2cc(Cc3cnc(C(=O)OC)c(F)c3)cnc2OCC)ccn1
InChIInChI=1S/C22H22FN3O4/c1-4-29-19-11-16(6-7-24-19)17-9-14(13-26-21(17)30-5-2)8-15-10-18(23)20(25-12-15)22(27)28-3/h6-7,9-13H,4-5,8H2,1-3H3
InChIKeyPHDKEBOQQAXPAM-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.85
Rot. Bonds8

About methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate

methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate (PubChem CID 118654825) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate
PubChem CID118654825
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Namemethyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate
SMILESCCOc1cc(-c2cc(Cc3cnc(C(=O)OC)c(F)c3)cnc2OCC)ccn1
InChIInChI=1S/C22H22FN3O4/c1-4-29-19-11-16(6-7-24-19)17-9-14(13-26-21(17)30-5-2)8-15-10-18(23)20(25-12-15)22(27)28-3/h6-7,9-13H,4-5,8H2,1-3H3
InChIKeyPHDKEBOQQAXPAM-UHFFFAOYSA-N
XLogP3.85
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate (CID 118654825) is methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate is CCOc1cc(-c2cc(Cc3cnc(C(=O)OC)c(F)c3)cnc2OCC)ccn1.
What is the InChIKey of methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate?
The InChIKey is PHDKEBOQQAXPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-4-29-19-11-16(6-7-24-19)17-9-14(13-26-21(17)30-5-2)8-15-10-18(23)20(25-12-15)22(27)28-3/h6-7,9-13H,4-5,8H2,1-3H3.
What are the key properties of methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate?
methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-ethoxy-5-(2-ethoxy-4-pyridinyl)-3-pyridinyl]methyl]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 118654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).