4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid

C27H21FN4O4 — CID 118737325

IUPAC4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C27H21FN4O4/c28-23-15-30-11-10-24(23)32-26(34)19-4-5-20(14-29)22(13-19)17-2-1-3-18(12-17)25(33)31-21-8-6-16(7-9-21)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34)
InChIKeyAWCICFNPDSIOPU-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.55
Rot. Bonds7

About 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid

4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid (PubChem CID 118737325) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid
PubChem CID118737325
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C27H21FN4O4/c28-23-15-30-11-10-24(23)32-26(34)19-4-5-20(14-29)22(13-19)17-2-1-3-18(12-17)25(33)31-21-8-6-16(7-9-21)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34)
InChIKeyAWCICFNPDSIOPU-UHFFFAOYSA-N
XLogP4.55
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid (CID 118737325) is 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid?
The InChIKey is AWCICFNPDSIOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c28-23-15-30-11-10-24(23)32-26(34)19-4-5-20(14-29)22(13-19)17-2-1-3-18(12-17)25(33)31-21-8-6-16(7-9-21)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34).
What are the key properties of 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid?
4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid has a molecular weight of 484.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 118737325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).