4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde

C25H28FN5O5 — CID 142582884

IUPAC4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde
SMILESCNC1CCNC1.COc1ccc(O)c(C(=O)c2ccc(C(N)=O)cc2)c1F.O=Cc1ccncn1
InChIInChI=1S/C15H12FNO4.C5H4N2O.C5H12N2/c1-21-11-7-6-10(18)12(13(11)16)14(19)8-2-4-9(5-3-8)15(17)20;8-3-5-1-2-6-4-7-5;1-6-5-2-3-7-4-5/h2-7,18H,1H3,(H2,17,20);1-4H;5-7H,2-4H2,1H3
InChIKeyMQWKGYACDNFBHP-UHFFFAOYSA-N
MW497.53 g/mol
LogP1.73
Rot. Bonds6

About 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde

4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde (PubChem CID 142582884) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde
PubChem CID142582884
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde
SMILESCNC1CCNC1.COc1ccc(O)c(C(=O)c2ccc(C(N)=O)cc2)c1F.O=Cc1ccncn1
InChIInChI=1S/C15H12FNO4.C5H4N2O.C5H12N2/c1-21-11-7-6-10(18)12(13(11)16)14(19)8-2-4-9(5-3-8)15(17)20;8-3-5-1-2-6-4-7-5;1-6-5-2-3-7-4-5/h2-7,18H,1H3,(H2,17,20);1-4H;5-7H,2-4H2,1H3
InChIKeyMQWKGYACDNFBHP-UHFFFAOYSA-N
XLogP1.73
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide
CID 141427147
(4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]azepane-1-carboxamide
CID 173213521
[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
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
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
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 139664741
4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-pyrrolidin-3-ylbutanamide
CID 119450584
2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide
CID 142582897
4-[2-oxo-2-(pyrrolidin-3-ylamino)ethoxy]benzamide
CID 119451956
4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzamide
CID 142582976

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde?
The IUPAC name of 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde (CID 142582884) is 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde.
What is the SMILES notation for 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde?
The canonical SMILES for 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde is CNC1CCNC1.COc1ccc(O)c(C(=O)c2ccc(C(N)=O)cc2)c1F.O=Cc1ccncn1.
What is the InChIKey of 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde?
The InChIKey is MQWKGYACDNFBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4.C5H4N2O.C5H12N2/c1-21-11-7-6-10(18)12(13(11)16)14(19)8-2-4-9(5-3-8)15(17)20;8-3-5-1-2-6-4-7-5;1-6-5-2-3-7-4-5/h2-7,18H,1H3,(H2,17,20);1-4H;5-7H,2-4H2,1H3.
What are the key properties of 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde?
4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde has a molecular weight of 497.53 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide;N-methylpyrrolidin-3-amine;pyrimidine-4-carbaldehyde is sourced from PubChem (CID 142582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).