[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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Related Compounds

[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 139664741
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 142582856
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
CID 160933360
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
CID 139664748
tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 162100106
N-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)anilino]phenyl]pyridine-4-carboxamide
CID 155092418
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
CID 71171131
4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide
CID 141427147
N-[(3R,4R)-4-[4-(2-hydroxy-4-methoxybenzoyl)anilino]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 155092417

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).