methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C25H23FN2O5 — CID 59988504

IUPACmethyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)CCn1c(C#CCCO)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C25H23FN2O5/c1-32-21(30)12-15-28-20(5-3-4-16-29)22(18-10-13-27-14-11-18)23(24(28)25(31)33-2)17-6-8-19(26)9-7-17/h6-11,13-14,29H,4,12,15-16H2,1-2H3
InChIKeyWOOBXULUTPFRRC-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.44
Rot. Bonds7

About methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988504) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988504
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Namemethyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)CCn1c(C#CCCO)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C25H23FN2O5/c1-32-21(30)12-15-28-20(5-3-4-16-29)22(18-10-13-27-14-11-18)23(24(28)25(31)33-2)17-6-8-19(26)9-7-17/h6-11,13-14,29H,4,12,15-16H2,1-2H3
InChIKeyWOOBXULUTPFRRC-UHFFFAOYSA-N
XLogP3.44
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
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
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961
Ethyl 2-(4-fluorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901618
2-Hydroxyethyl 1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 137645781
ethyl 3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156009985
ethyl 3,5-dimethyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156011562
methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate
CID 10657848
Methyl 17-methoxy-5,11-diazatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene-4-carboxylate
CID 14081834
Ethyl 1,4-dimethyl-3-phenyl-1H-pyrrole-2-carboxylate
CID 378982

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988504) is methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)CCn1c(C#CCCO)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is WOOBXULUTPFRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-32-21(30)12-15-28-20(5-3-4-16-29)22(18-10-13-27-14-11-18)23(24(28)25(31)33-2)17-6-8-19(26)9-7-17/h6-11,13-14,29H,4,12,15-16H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).