ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C26H30FN3O3 — CID 59988448

IUPACethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCN2CCOCC2)n1C
InChIInChI=1S/C26H30FN3O3/c1-3-33-26(31)25-24(19-6-8-21(27)9-7-19)23(20-10-12-28-13-11-20)22(29(25)2)5-4-14-30-15-17-32-18-16-30/h6-13H,3-5,14-18H2,1-2H3
InChIKeyBVCZGRDJPCAZDB-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.33
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988448) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988448
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCN2CCOCC2)n1C
InChIInChI=1S/C26H30FN3O3/c1-3-33-26(31)25-24(19-6-8-21(27)9-7-19)23(20-10-12-28-13-11-20)22(29(25)2)5-4-14-30-15-17-32-18-16-30/h6-13H,3-5,14-18H2,1-2H3
InChIKeyBVCZGRDJPCAZDB-UHFFFAOYSA-N
XLogP4.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988448) is ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(CCCN2CCOCC2)n1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is BVCZGRDJPCAZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-33-26(31)25-24(19-6-8-21(27)9-7-19)23(20-10-12-28-13-11-20)22(29(25)2)5-4-14-30-15-17-32-18-16-30/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylpropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).