tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate

C27H23F2N3O3 — CID 140539357

IUPACtert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(F)cc2F)cc1NC(=O)c1cncc(-n2cccc2)c1
InChIInChI=1S/C27H23F2N3O3/c1-27(2,3)35-26(34)22-8-6-17(21-9-7-19(28)14-23(21)29)13-24(22)31-25(33)18-12-20(16-30-15-18)32-10-4-5-11-32/h4-16H,1-3H3,(H,31,33)
InChIKeyPSDOMUKLSPDABQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate

tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate (PubChem CID 140539357) has the molecular formula C27H23F2N3O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
PubChem CID140539357
Molecular FormulaC27H23F2N3O3
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Nametert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(F)cc2F)cc1NC(=O)c1cncc(-n2cccc2)c1
InChIInChI=1S/C27H23F2N3O3/c1-27(2,3)35-26(34)22-8-6-17(21-9-7-19(28)14-23(21)29)13-24(22)31-25(33)18-12-20(16-30-15-18)32-10-4-5-11-32/h4-16H,1-3H3,(H,31,33)
InChIKeyPSDOMUKLSPDABQ-UHFFFAOYSA-N
XLogP6.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 67343078
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 67342396
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
tert-butyl 4-(1-benzofuran-2-yl)-2-[(4-fluorobenzoyl)amino]benzoate
CID 67344778
tert-butyl 4-bromo-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;tert-butyl 4-(2-nitrophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 160708996
N-(2-fluoro-5-pyrrol-1-ylphenyl)-5-methylpyridine-3-carboxamide
CID 100626605
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 67342960
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate (CID 140539357) is tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(F)cc2F)cc1NC(=O)c1cncc(-n2cccc2)c1.
What is the InChIKey of tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is PSDOMUKLSPDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O3/c1-27(2,3)35-26(34)22-8-6-17(21-9-7-19(28)14-23(21)29)13-24(22)31-25(33)18-12-20(16-30-15-18)32-10-4-5-11-32/h4-16H,1-3H3,(H,31,33).
What are the key properties of tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 475.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 140539357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).