ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate

C25H28FN3O2 — CID 58545066

IUPACethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H28FN3O2/c1-2-31-25(30)10-5-3-4-8-18-29(23-9-6-7-16-27-23)24-19-21(15-17-28-24)20-11-13-22(26)14-12-20/h6-7,9,11-17,19H,2-5,8,10,18H2,1H3
InChIKeyKURYSXICWXOTSB-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.93
Rot. Bonds11

About ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate

ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate (PubChem CID 58545066) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate
PubChem CID58545066
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Nameethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H28FN3O2/c1-2-31-25(30)10-5-3-4-8-18-29(23-9-6-7-16-27-23)24-19-21(15-17-28-24)20-11-13-22(26)14-12-20/h6-7,9,11-17,19H,2-5,8,10,18H2,1H3
InChIKeyKURYSXICWXOTSB-UHFFFAOYSA-N
XLogP5.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate?
The IUPAC name of ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate (CID 58545066) is ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate?
The canonical SMILES for ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate is CCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccc(F)cc2)ccn1.
What is the InChIKey of ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate?
The InChIKey is KURYSXICWXOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-2-31-25(30)10-5-3-4-8-18-29(23-9-6-7-16-27-23)24-19-21(15-17-28-24)20-11-13-22(26)14-12-20/h6-7,9,11-17,19H,2-5,8,10,18H2,1H3.
What are the key properties of ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate?
ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate has a molecular weight of 421.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate is sourced from PubChem (CID 58545066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).