4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid

C13H8FN3O2 — CID 55158301

IUPAC4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid
SMILESN#Cc1cccnc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-6-8(13(18)19)3-4-11(10)17-12-9(7-15)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyXXUOTHNRNYWVPV-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.53
Rot. Bonds3

About 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid

4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid (PubChem CID 55158301) has the molecular formula C13H8FN3O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid
PubChem CID55158301
Molecular FormulaC13H8FN3O2
Molecular Weight257.22 g/mol
Exact Mass257.06
IUPAC Name4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid
SMILESN#Cc1cccnc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-6-8(13(18)19)3-4-11(10)17-12-9(7-15)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19)
InChIKeyXXUOTHNRNYWVPV-UHFFFAOYSA-N
XLogP2.53
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid (CID 55158301) is 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid is N#Cc1cccnc1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid?
The InChIKey is XXUOTHNRNYWVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2/c14-10-6-8(13(18)19)3-4-11(10)17-12-9(7-15)2-1-5-16-12/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid?
4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid has a molecular weight of 257.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-pyridinyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 55158301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).