4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C77H67BrN8O9 — CID 159127195

IUPAC4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Nc2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(Nc2ccccc2)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H27N3O3.C25H19N3O3.C23H21BrN2O3/c1-29(2,3)35-28(34)25-15-14-24(31-23-12-8-5-9-13-23)17-26(25)32-27(33)22-16-21(18-30-19-22)20-10-6-4-7-11-20;29-24(19-13-18(15-26-16-19)17-7-3-1-4-8-17)28-23-14-21(11-12-22(23)25(30)31)27-20-9-5-2-6-10-20;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-19,31H,1-3H3,(H,32,33);1-16,27H,(H,28,29)(H,30,31);4-14H,1-3H3,(H,26,27)
InChIKeyKGKUBDFGJUFBQR-UHFFFAOYSA-N
MW1328.33 g/mol
LogP17.86
Rot. Bonds16

About 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 159127195) has the molecular formula C77H67BrN8O9 and a molecular weight of 1328.33 g/mol. Its IUPAC name is 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID159127195
Molecular FormulaC77H67BrN8O9
Molecular Weight1328.33 g/mol
Exact Mass1326.42
IUPAC Name4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Nc2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(Nc2ccccc2)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C29H27N3O3.C25H19N3O3.C23H21BrN2O3/c1-29(2,3)35-28(34)25-15-14-24(31-23-12-8-5-9-13-23)17-26(25)32-27(33)22-16-21(18-30-19-22)20-10-6-4-7-11-20;29-24(19-13-18(15-26-16-19)17-7-3-1-4-8-17)28-23-14-21(11-12-22(23)25(30)31)27-20-9-5-2-6-10-20;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-19,31H,1-3H3,(H,32,33);1-16,27H,(H,28,29)(H,30,31);4-14H,1-3H3,(H,26,27)
InChIKeyKGKUBDFGJUFBQR-UHFFFAOYSA-N
XLogP17.86
TPSA239.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.33
LogP ≤ 517.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 159127195) is 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1.CC(C)(C)OC(=O)c1ccc(Nc2ccccc2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(Nc2ccccc2)ccc1C(=O)O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is KGKUBDFGJUFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3.C25H19N3O3.C23H21BrN2O3/c1-29(2,3)35-28(34)25-15-14-24(31-23-12-8-5-9-13-23)17-26(25)32-27(33)22-16-21(18-30-19-22)20-10-6-4-7-11-20;29-24(19-13-18(15-26-16-19)17-7-3-1-4-8-17)28-23-14-21(11-12-22(23)25(30)31)27-20-9-5-2-6-10-20;1-23(2,3)29-22(28)19-10-9-18(24)12-20(19)26-21(27)17-11-16(13-25-14-17)15-7-5-4-6-8-15/h4-19,31H,1-3H3,(H,32,33);1-16,27H,(H,28,29)(H,30,31);4-14H,1-3H3,(H,26,27).
What are the key properties of 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 1328.33 g/mol, XLogP of 17.86, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid;tert-butyl 4-anilino-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 159127195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).