4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid

C23H26FN3O2 — CID 122607176

IUPAC4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1
InChIInChI=1S/C23H26FN3O2/c24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29)
InChIKeyIKCLALWFMOBFQY-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.24
Rot. Bonds6

About 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid

4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid (PubChem CID 122607176) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid
PubChem CID122607176
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1
InChIInChI=1S/C23H26FN3O2/c24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29)
InChIKeyIKCLALWFMOBFQY-UHFFFAOYSA-N
XLogP5.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid (CID 122607176) is 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid is O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cccnc2)c1.
What is the InChIKey of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid?
The InChIKey is IKCLALWFMOBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-21(18-2-1-5-25-13-18)26-20-9-17(22(28)29)3-4-19(20)27-23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16,21,26-27H,6-8,10-12H2,(H,28,29).
What are the key properties of 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid?
4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-[[fluoro(pyridin-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 122607176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).