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

C27H20F2N4O4 — CID 118737335

IUPAC3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C27H20F2N4O4/c28-21-7-6-18(27(36)37)12-24(21)33-25(34)16-3-1-2-15(10-16)20-11-17(4-5-19(20)13-30)26(35)32-23-8-9-31-14-22(23)29/h1-12,14H,13,30H2,(H,33,34)(H,36,37)(H,31,32,35)
InChIKeyXGQPKOMRSPKVIF-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.69
Rot. Bonds7

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

3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid (PubChem CID 118737335) 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]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
PubChem CID118737335
Molecular FormulaC27H20F2N4O4
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C27H20F2N4O4/c28-21-7-6-18(27(36)37)12-24(21)33-25(34)16-3-1-2-15(10-16)20-11-17(4-5-19(20)13-30)26(35)32-23-8-9-31-14-22(23)29/h1-12,14H,13,30H2,(H,33,34)(H,36,37)(H,31,32,35)
InChIKeyXGQPKOMRSPKVIF-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]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid (CID 118737335) is 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid?
The InChIKey is XGQPKOMRSPKVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c28-21-7-6-18(27(36)37)12-24(21)33-25(34)16-3-1-2-15(10-16)20-11-17(4-5-19(20)13-30)26(35)32-23-8-9-31-14-22(23)29/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]-4-fluorobenzoic acid?
3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-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]-4-fluorobenzoic acid is sourced from PubChem (CID 118737335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).