ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate

C25H22FN3O2 — CID 11567845

IUPACethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(F)cc3)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-2-31-25(30)19-8-6-17(7-9-19)22-14-15-23(18-10-12-20(26)13-11-18)29(22)16-21-4-3-5-24(27)28-21/h3-15H,2,16H2,1H3,(H2,27,28)
InChIKeyFNZZYEQCYGOXLY-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.16
Rot. Bonds6

About ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate

ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate (PubChem CID 11567845) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate
PubChem CID11567845
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Nameethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(F)cc3)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-2-31-25(30)19-8-6-17(7-9-19)22-14-15-23(18-10-12-20(26)13-11-18)29(22)16-21-4-3-5-24(27)28-21/h3-15H,2,16H2,1H3,(H2,27,28)
InChIKeyFNZZYEQCYGOXLY-UHFFFAOYSA-N
XLogP5.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-(5-aminothiophen-2-yl)benzoate
CID 19014273
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate (CID 11567845) is ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(F)cc3)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate?
The InChIKey is FNZZYEQCYGOXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-2-31-25(30)19-8-6-17(7-9-19)22-14-15-23(18-10-12-20(26)13-11-18)29(22)16-21-4-3-5-24(27)28-21/h3-15H,2,16H2,1H3,(H2,27,28).
What are the key properties of ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate?
ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(6-amino-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrrol-2-yl]benzoate is sourced from PubChem (CID 11567845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).