5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

C39H36FN5O5 — CID 126407415

IUPAC5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(OCC(=O)Nc5ccccc5F)cc4)c3C)o2)cc1
InChIInChI=1S/C39H36FN5O5/c1-25-9-10-26(2)44(25)30-11-15-32(16-12-30)48-23-34-19-20-37(50-34)39(47)43-41-22-29-21-27(3)45(28(29)4)31-13-17-33(18-14-31)49-24-38(46)42-36-8-6-5-7-35(36)40/h5-22H,23-24H2,1-4H3,(H,42,46)(H,43,47)/b41-22+
InChIKeyLIXLBHOKCNLSRP-YNPASXIJSA-N
MW673.75 g/mol
LogP7.59
Rot. Bonds12

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126407415) has the molecular formula C39H36FN5O5 and a molecular weight of 673.75 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
PubChem CID126407415
Molecular FormulaC39H36FN5O5
Molecular Weight673.75 g/mol
Exact Mass673.27
IUPAC Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(OCC(=O)Nc5ccccc5F)cc4)c3C)o2)cc1
InChIInChI=1S/C39H36FN5O5/c1-25-9-10-26(2)44(25)30-11-15-32(16-12-30)48-23-34-19-20-37(50-34)39(47)43-41-22-29-21-27(3)45(28(29)4)31-13-17-33(18-14-31)49-24-38(46)42-36-8-6-5-7-35(36)40/h5-22H,23-24H2,1-4H3,(H,42,46)(H,43,47)/b41-22+
InChIKeyLIXLBHOKCNLSRP-YNPASXIJSA-N
XLogP7.59
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.75
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126408364
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126413765
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126408320
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126410659
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410765
N-[(E)-[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404669
N-[(E)-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407976
N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409177
N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406892
N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126411322
N-[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126412088
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
CID 124551822

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (CID 126407415) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(OCC(=O)Nc5ccccc5F)cc4)c3C)o2)cc1.
What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is LIXLBHOKCNLSRP-YNPASXIJSA-N. The full InChI is InChI=1S/C39H36FN5O5/c1-25-9-10-26(2)44(25)30-11-15-32(16-12-30)48-23-34-19-20-37(50-34)39(47)43-41-22-29-21-27(3)45(28(29)4)31-13-17-33(18-14-31)49-24-38(46)42-36-8-6-5-7-35(36)40/h5-22H,23-24H2,1-4H3,(H,42,46)(H,43,47)/b41-22+.
What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 673.75 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126407415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).