methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate

C26H26FN3O3 — CID 59988440

IUPACmethyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCCN2CCOCC2)n1C
InChIInChI=1S/C26H26FN3O3/c1-29-22(5-3-4-14-30-15-17-33-18-16-30)23(19-6-8-21(27)9-7-19)24(25(29)26(31)32-2)20-10-12-28-13-11-20/h6-13H,4,14-18H2,1-2H3
InChIKeyPPKJRXFLNGDBSU-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate

methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988440) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988440
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Namemethyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCCN2CCOCC2)n1C
InChIInChI=1S/C26H26FN3O3/c1-29-22(5-3-4-14-30-15-17-33-18-16-30)23(19-6-8-21(27)9-7-19)24(25(29)26(31)32-2)20-10-12-28-13-11-20/h6-13H,4,14-18H2,1-2H3
InChIKeyPPKJRXFLNGDBSU-UHFFFAOYSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate with MolForge

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-5-(4-methyl-1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 10386733
Methyl 5-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419766
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419771
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
Methyl 3-(4-fluorophenyl)-1-methyl-5-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419792
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate (CID 59988440) is methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCCN2CCOCC2)n1C.
What is the InChIKey of methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is PPKJRXFLNGDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-29-22(5-3-4-14-30-15-17-33-18-16-30)23(19-6-8-21(27)9-7-19)24(25(29)26(31)32-2)20-10-12-28-13-11-20/h6-13H,4,14-18H2,1-2H3.
What are the key properties of methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).