4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide

C34H27F4N5O6 — CID 156719443

IUPAC4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3c(F)c(F)c(N)c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C34H27F4N5O6/c1-48-22-10-8-19(21-9-7-18(49-21)15-41-32(45)24-25(35)27(37)29(39)28(38)26(24)36)30-23(22)20(16-40-30)31(44)34(47)43-13-11-42(12-14-43)33(46)17-5-3-2-4-6-17/h2-10,16,40H,11-15,39H2,1H3,(H,41,45)
InChIKeyDFPNTZDMVZDFJL-UHFFFAOYSA-N
MW677.61 g/mol
LogP4.67
Rot. Bonds8

About 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide

4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide (PubChem CID 156719443) has the molecular formula C34H27F4N5O6 and a molecular weight of 677.61 g/mol. Its IUPAC name is 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide.

Molecular Properties

Compound Name4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide
PubChem CID156719443
Molecular FormulaC34H27F4N5O6
Molecular Weight677.61 g/mol
Exact Mass677.19
IUPAC Name4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide
SMILESCOc1ccc(-c2ccc(CNC(=O)c3c(F)c(F)c(N)c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C34H27F4N5O6/c1-48-22-10-8-19(21-9-7-18(49-21)15-41-32(45)24-25(35)27(37)29(39)28(38)26(24)36)30-23(22)20(16-40-30)31(44)34(47)43-13-11-42(12-14-43)33(46)17-5-3-2-4-6-17/h2-10,16,40H,11-15,39H2,1H3,(H,41,45)
InChIKeyDFPNTZDMVZDFJL-UHFFFAOYSA-N
XLogP4.67
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide?
The IUPAC name of 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide (CID 156719443) is 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide.
What is the SMILES notation for 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide?
The canonical SMILES for 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide is COc1ccc(-c2ccc(CNC(=O)c3c(F)c(F)c(N)c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide?
The InChIKey is DFPNTZDMVZDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4N5O6/c1-48-22-10-8-19(21-9-7-18(49-21)15-41-32(45)24-25(35)27(37)29(39)28(38)26(24)36)30-23(22)20(16-40-30)31(44)34(47)43-13-11-42(12-14-43)33(46)17-5-3-2-4-6-17/h2-10,16,40H,11-15,39H2,1H3,(H,41,45).
What are the key properties of 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide?
4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide has a molecular weight of 677.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3,5,6-tetrafluorobenzamide is sourced from PubChem (CID 156719443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).