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

C26H31FN2O2 — CID 142878861

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCCCCCCCc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C(=O)OC)n1C
InChIInChI=1S/C26H31FN2O2/c1-4-5-6-7-8-9-10-22-23(20-15-17-28-18-16-20)24(19-11-13-21(27)14-12-19)25(29(22)2)26(30)31-3/h11-18H,4-10H2,1-3H3
InChIKeyMMRUFHUAADQNHB-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.58
Rot. Bonds10

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

methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 142878861) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID142878861
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCCCCCCCc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C(=O)OC)n1C
InChIInChI=1S/C26H31FN2O2/c1-4-5-6-7-8-9-10-22-23(20-15-17-28-18-16-20)24(19-11-13-21(27)14-12-19)25(29(22)2)26(30)31-3/h11-18H,4-10H2,1-3H3
InChIKeyMMRUFHUAADQNHB-UHFFFAOYSA-N
XLogP6.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988420
methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperazin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988520
methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988435
ethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988452
methyl 1-ethyl-3-(4-fluorophenyl)-5-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988510
methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988392
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209
1-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrol-2-yl]propan-1-one
CID 174486363
methyl 1-pentyl-5-pyridin-4-yltriazole-4-carboxylate
CID 103105574
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
methyl 4-amino-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 165123998
methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
CID 132595452

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 142878861) is methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate is CCCCCCCCc1c(-c2ccncc2)c(-c2ccc(F)cc2)c(C(=O)OC)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is MMRUFHUAADQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-4-5-6-7-8-9-10-22-23(20-15-17-28-18-16-20)24(19-11-13-21(27)14-12-19)25(29(22)2)26(30)31-3/h11-18H,4-10H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 142878861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).