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

C27H21FN4O4 — CID 118737336

IUPAC3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H21FN4O4/c28-23-15-30-10-9-24(23)32-26(34)18-7-8-20(14-29)22(13-18)16-3-2-6-21(12-16)31-25(33)17-4-1-5-19(11-17)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34)
InChIKeyDWGNOHCJHUKFMN-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.55
Rot. Bonds7

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

3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid (PubChem CID 118737336) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
PubChem CID118737336
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H21FN4O4/c28-23-15-30-10-9-24(23)32-26(34)18-7-8-20(14-29)22(13-18)16-3-2-6-21(12-16)31-25(33)17-4-1-5-19(11-17)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34)
InChIKeyDWGNOHCJHUKFMN-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 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid (CID 118737336) is 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(NC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is DWGNOHCJHUKFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c28-23-15-30-10-9-24(23)32-26(34)18-7-8-20(14-29)22(13-18)16-3-2-6-21(12-16)31-25(33)17-4-1-5-19(11-17)27(35)36/h1-13,15H,14,29H2,(H,31,33)(H,35,36)(H,30,32,34).
What are the key properties of 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid?
3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]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 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118737336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).