4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid

C24H17F2N3O3 — CID 118888078

IUPAC4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(Nc3nc(F)cc4ccnc(Oc5cccc(F)c5)c34)CC2)cc1
InChIInChI=1S/C24H17F2N3O3/c25-17-2-1-3-18(13-17)32-22-20-15(8-11-27-22)12-19(26)28-21(20)29-24(9-10-24)16-6-4-14(5-7-16)23(30)31/h1-8,11-13H,9-10H2,(H,28,29)(H,30,31)
InChIKeyDLRKSWALFKKWAT-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.50
Rot. Bonds6

About 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid

4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid (PubChem CID 118888078) has the molecular formula C24H17F2N3O3 and a molecular weight of 433.41 g/mol. Its IUPAC name is 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid
PubChem CID118888078
Molecular FormulaC24H17F2N3O3
Molecular Weight433.41 g/mol
Exact Mass433.12
IUPAC Name4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(Nc3nc(F)cc4ccnc(Oc5cccc(F)c5)c34)CC2)cc1
InChIInChI=1S/C24H17F2N3O3/c25-17-2-1-3-18(13-17)32-22-20-15(8-11-27-22)12-19(26)28-21(20)29-24(9-10-24)16-6-4-14(5-7-16)23(30)31/h1-8,11-13H,9-10H2,(H,28,29)(H,30,31)
InChIKeyDLRKSWALFKKWAT-UHFFFAOYSA-N
XLogP5.50
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 118888176
4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013902
4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
CID 118888152
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
4-[1-[[5-chloro-2-[2-[(3-fluorophenoxy)methyl]pyrrolidin-1-yl]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 67958204
4-isoquinolin-1-yloxybenzoic acid
CID 80505375
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
2-(3-fluorophenoxy)pyridin-3-ol
CID 23506270
N-[4-(3-fluorophenoxy)-2-pyridinyl]acetamide
CID 141205782
N-[[3-fluoro-2-(3-fluorophenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105391271
1-[4-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 95823494

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid (CID 118888078) is 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(Nc3nc(F)cc4ccnc(Oc5cccc(F)c5)c34)CC2)cc1.
What is the InChIKey of 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid?
The InChIKey is DLRKSWALFKKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3/c25-17-2-1-3-18(13-17)32-22-20-15(8-11-27-22)12-19(26)28-21(20)29-24(9-10-24)16-6-4-14(5-7-16)23(30)31/h1-8,11-13H,9-10H2,(H,28,29)(H,30,31).
What are the key properties of 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid?
4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid has a molecular weight of 433.41 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-fluoro-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 118888078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).