methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate

C18H14BrFN2O2 — CID 59988513

IUPACmethyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(Br)n1C
InChIInChI=1S/C18H14BrFN2O2/c1-22-16(18(23)24-2)14(12-7-9-21-10-8-12)15(17(22)19)11-3-5-13(20)6-4-11/h3-10H,1-2H3
InChIKeyFTYHDRLAALXNFR-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.44
Rot. Bonds3

About methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate

methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988513) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988513
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Namemethyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(Br)n1C
InChIInChI=1S/C18H14BrFN2O2/c1-22-16(18(23)24-2)14(12-7-9-21-10-8-12)15(17(22)19)11-3-5-13(20)6-4-11/h3-10H,1-2H3
InChIKeyFTYHDRLAALXNFR-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
(4-Fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 4791796
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propan-2-ylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419774
Methyl 5-benzylpicolinate
CID 20313016
methyl 1-(1-benzylpiperidin-4-yl)-1H-pyrrole-2-carboxylate
CID 47002986
Methyl 4-(4-aminophenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 58326676

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate (CID 59988513) is methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccncc2)c(-c2ccc(F)cc2)c(Br)n1C.
What is the InChIKey of methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is FTYHDRLAALXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-22-16(18(23)24-2)14(12-7-9-21-10-8-12)15(17(22)19)11-3-5-13(20)6-4-11/h3-10H,1-2H3.
What are the key properties of methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate?
methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 389.22 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).