[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

C25H22FN3O6 — CID 54563041

IUPAC[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C25H22FN3O6/c1-34-19-7-6-18(30)21(22(19)26)23(31)14-2-4-16(5-3-14)25(33)35-20-13-28-12-17(20)29-24(32)15-8-10-27-11-9-15/h2-11,17,20,28,30H,12-13H2,1H3,(H,29,32)
InChIKeyZRWJLWTYSQKAQK-UHFFFAOYSA-N
MW479.46 g/mol
LogP2.09
Rot. Bonds7

About [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (PubChem CID 54563041) has the molecular formula C25H22FN3O6 and a molecular weight of 479.46 g/mol. Its IUPAC name is [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.

Molecular Properties

Compound Name[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
PubChem CID54563041
Molecular FormulaC25H22FN3O6
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C25H22FN3O6/c1-34-19-7-6-18(30)21(22(19)26)23(31)14-2-4-16(5-3-14)25(33)35-20-13-28-12-17(20)29-24(32)15-8-10-27-11-9-15/h2-11,17,20,28,30H,12-13H2,1H3,(H,29,32)
InChIKeyZRWJLWTYSQKAQK-UHFFFAOYSA-N
XLogP2.09
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The IUPAC name of [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (CID 54563041) is [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.
What is the SMILES notation for [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The canonical SMILES for [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is COc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The InChIKey is ZRWJLWTYSQKAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6/c1-34-19-7-6-18(30)21(22(19)26)23(31)14-2-4-16(5-3-14)25(33)35-20-13-28-12-17(20)29-24(32)15-8-10-27-11-9-15/h2-11,17,20,28,30H,12-13H2,1H3,(H,29,32).
What are the key properties of [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate has a molecular weight of 479.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is sourced from PubChem (CID 54563041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).