5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide

C52H39F2N7O3 — CID 126494875

IUPAC5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Cc1c[nH]c2ccccc12)NCc1nc(-c2cccc(-c3cc(F)cc(-c4oc(C(=O)NCCc5c[nH]c6ccccc56)nc4-c4cccc(F)c4)c3)c2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C52H39F2N7O3/c53-39-15-9-14-34(24-39)49-50(64-52(61-49)51(63)55-21-20-35-28-56-43-18-6-4-16-41(35)43)37-23-36(25-40(54)26-37)32-12-8-13-33(22-32)48-47(31-10-2-1-3-11-31)59-45(60-48)30-58-46(62)27-38-29-57-44-19-7-5-17-42(38)44/h1-19,22-26,28-29,56-57H,20-21,27,30H2,(H,55,63)(H,58,62)(H,59,60)
InChIKeyXNUJVVNDCOGGIB-UHFFFAOYSA-N
MW847.93 g/mol
LogP10.80
Rot. Bonds13

About 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide

5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide (PubChem CID 126494875) has the molecular formula C52H39F2N7O3 and a molecular weight of 847.93 g/mol. Its IUPAC name is 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide
PubChem CID126494875
Molecular FormulaC52H39F2N7O3
Molecular Weight847.93 g/mol
Exact Mass847.31
IUPAC Name5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Cc1c[nH]c2ccccc12)NCc1nc(-c2cccc(-c3cc(F)cc(-c4oc(C(=O)NCCc5c[nH]c6ccccc56)nc4-c4cccc(F)c4)c3)c2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C52H39F2N7O3/c53-39-15-9-14-34(24-39)49-50(64-52(61-49)51(63)55-21-20-35-28-56-43-18-6-4-16-41(35)43)37-23-36(25-40(54)26-37)32-12-8-13-33(22-32)48-47(31-10-2-1-3-11-31)59-45(60-48)30-58-46(62)27-38-29-57-44-19-7-5-17-42(38)44/h1-19,22-26,28-29,56-57H,20-21,27,30H2,(H,55,63)(H,58,62)(H,59,60)
InChIKeyXNUJVVNDCOGGIB-UHFFFAOYSA-N
XLogP10.80
TPSA144.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.93
LogP ≤ 510.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide (CID 126494875) is 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide is O=C(Cc1c[nH]c2ccccc12)NCc1nc(-c2cccc(-c3cc(F)cc(-c4oc(C(=O)NCCc5c[nH]c6ccccc56)nc4-c4cccc(F)c4)c3)c2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide?
The InChIKey is XNUJVVNDCOGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F2N7O3/c53-39-15-9-14-34(24-39)49-50(64-52(61-49)51(63)55-21-20-35-28-56-43-18-6-4-16-41(35)43)37-23-36(25-40(54)26-37)32-12-8-13-33(22-32)48-47(31-10-2-1-3-11-31)59-45(60-48)30-58-46(62)27-38-29-57-44-19-7-5-17-42(38)44/h1-19,22-26,28-29,56-57H,20-21,27,30H2,(H,55,63)(H,58,62)(H,59,60).
What are the key properties of 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide?
5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide has a molecular weight of 847.93 g/mol, XLogP of 10.80, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-[3-[2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-5-phenyl-1H-imidazol-4-yl]phenyl]phenyl]-4-(3-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 126494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).