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

C22H22FN3O2 — CID 10249125

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCCC2)n1C
InChIInChI=1S/C22H22FN3O2/c1-25-20(22(27)28-2)18(15-5-7-17(23)8-6-15)19(16-9-11-24-12-10-16)21(25)26-13-3-4-14-26/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLQQMOOSBUXZGHA-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.28
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate (PubChem CID 10249125) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
PubChem CID10249125
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCCC2)n1C
InChIInChI=1S/C22H22FN3O2/c1-25-20(22(27)28-2)18(15-5-7-17(23)8-6-15)19(16-9-11-24-12-10-16)21(25)26-13-3-4-14-26/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLQQMOOSBUXZGHA-UHFFFAOYSA-N
XLogP4.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 5-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419787
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 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate (CID 10249125) is methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCCC2)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate?
The InChIKey is LQQMOOSBUXZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-25-20(22(27)28-2)18(15-5-7-17(23)8-6-15)19(16-9-11-24-12-10-16)21(25)26-13-3-4-14-26/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate is sourced from PubChem (CID 10249125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).