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

C27H20F2N4O4 — CID 118737337

IUPAC3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2F)c1
InChIInChI=1S/C27H20F2N4O4/c28-21-14-31-10-9-22(21)32-26(35)17-7-8-18(13-30)20(12-17)15-3-1-4-16(11-15)25(34)33-23-6-2-5-19(24(23)29)27(36)37/h1-12,14H,13,30H2,(H,33,34)(H,36,37)(H,31,32,35)
InChIKeySLFPCEZMHGANLQ-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.69
Rot. Bonds7

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

3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid (PubChem CID 118737337) has the molecular formula C27H20F2N4O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
PubChem CID118737337
Molecular FormulaC27H20F2N4O4
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2F)c1
InChIInChI=1S/C27H20F2N4O4/c28-21-14-31-10-9-22(21)32-26(35)17-7-8-18(13-30)20(12-17)15-3-1-4-16(11-15)25(34)33-23-6-2-5-19(24(23)29)27(36)37/h1-12,14H,13,30H2,(H,33,34)(H,36,37)(H,31,32,35)
InChIKeySLFPCEZMHGANLQ-UHFFFAOYSA-N
XLogP4.69
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid (CID 118737337) is 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2F)c1.
What is the InChIKey of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid?
The InChIKey is SLFPCEZMHGANLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c28-21-14-31-10-9-22(21)32-26(35)17-7-8-18(13-30)20(12-17)15-3-1-4-16(11-15)25(34)33-23-6-2-5-19(24(23)29)27(36)37/h1-12,14H,13,30H2,(H,33,34)(H,36,37)(H,31,32,35).
What are the key properties of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid?
3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid has a molecular weight of 502.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 118737337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).