4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid

C23H17FN4O2 — CID 143241329

IUPAC4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid
SMILESC=C(c1ccc(C(=O)O)c(F)c1)c1cc(-c2nc(N)cc3ccccc23)cnc1N
InChIInChI=1S/C23H17FN4O2/c1-12(13-6-7-17(23(29)30)19(24)9-13)18-8-15(11-27-22(18)26)21-16-5-3-2-4-14(16)10-20(25)28-21/h2-11H,1H2,(H2,25,28)(H2,26,27)(H,29,30)
InChIKeyRXBBFMCTDNFPNF-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.36
Rot. Bonds4

About 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid

4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid (PubChem CID 143241329) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid
PubChem CID143241329
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid
SMILESC=C(c1ccc(C(=O)O)c(F)c1)c1cc(-c2nc(N)cc3ccccc23)cnc1N
InChIInChI=1S/C23H17FN4O2/c1-12(13-6-7-17(23(29)30)19(24)9-13)18-8-15(11-27-22(18)26)21-16-5-3-2-4-14(16)10-20(25)28-21/h2-11H,1H2,(H2,25,28)(H2,26,27)(H,29,30)
InChIKeyRXBBFMCTDNFPNF-UHFFFAOYSA-N
XLogP4.36
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic Acid
CID 9885167
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
5-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942245
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
5-(Cyclopentylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942339
5-(Methoxyamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942340
5-(Cyclopropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942342
5-(Benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942345

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid (CID 143241329) is 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid is C=C(c1ccc(C(=O)O)c(F)c1)c1cc(-c2nc(N)cc3ccccc23)cnc1N.
What is the InChIKey of 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid?
The InChIKey is RXBBFMCTDNFPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-12(13-6-7-17(23(29)30)19(24)9-13)18-8-15(11-27-22(18)26)21-16-5-3-2-4-14(16)10-20(25)28-21/h2-11H,1H2,(H2,25,28)(H2,26,27)(H,29,30).
What are the key properties of 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid?
4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid has a molecular weight of 400.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-amino-5-(3-aminoisoquinolin-1-yl)-3-pyridinyl]ethenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 143241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).