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

C20H16FN3O3 — CID 72547020

IUPAC3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16FN3O3/c21-17-11-23-7-6-18(17)24-19(25)13-4-5-15(10-22)16(9-13)12-2-1-3-14(8-12)20(26)27/h1-9,11H,10,22H2,(H,26,27)(H,23,24,25)
InChIKeyIGQRXPNMALPSCN-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.30
Rot. Bonds5

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

3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid (PubChem CID 72547020) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
PubChem CID72547020
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H16FN3O3/c21-17-11-23-7-6-18(17)24-19(25)13-4-5-15(10-22)16(9-13)12-2-1-3-14(8-12)20(26)27/h1-9,11H,10,22H2,(H,26,27)(H,23,24,25)
InChIKeyIGQRXPNMALPSCN-UHFFFAOYSA-N
XLogP3.30
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid (CID 72547020) is 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is IGQRXPNMALPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c21-17-11-23-7-6-18(17)24-19(25)13-4-5-15(10-22)16(9-13)12-2-1-3-14(8-12)20(26)27/h1-9,11H,10,22H2,(H,26,27)(H,23,24,25).
What are the key properties of 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid?
3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 365.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 72547020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).