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

C25H24FN3O3 — CID 59988443

IUPACmethyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCN2CCOCC2)n1C
InChIInChI=1S/C25H24FN3O3/c1-28-21(4-3-13-29-14-16-32-17-15-29)22(18-5-7-20(26)8-6-18)23(24(28)25(30)31-2)19-9-11-27-12-10-19/h5-12H,13-17H2,1-2H3
InChIKeyCGNKGAMKHFHVGE-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.36
Rot. Bonds4

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

methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988443) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988443
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Namemethyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCN2CCOCC2)n1C
InChIInChI=1S/C25H24FN3O3/c1-28-21(4-3-13-29-14-16-32-17-15-29)22(18-5-7-20(26)8-6-18)23(24(28)25(30)31-2)19-9-11-27-12-10-19/h5-12H,13-17H2,1-2H3
InChIKeyCGNKGAMKHFHVGE-UHFFFAOYSA-N
XLogP3.36
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate (CID 59988443) is methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C#CCN2CCOCC2)n1C.
What is the InChIKey of methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is CGNKGAMKHFHVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-28-21(4-3-13-29-14-16-32-17-15-29)22(18-5-7-20(26)8-6-18)23(24(28)25(30)31-2)19-9-11-27-12-10-19/h5-12H,13-17H2,1-2H3.
What are the key properties of methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate?
methyl 4-(4-fluorophenyl)-1-methyl-5-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 3.36, 4 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-(3-morpholin-4-ylprop-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).