4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid

C24H19FN4O3 — CID 53492349

IUPAC4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid
SMILESCCNC(=O)Nc1cc2c(F)c(-c3cccnc3)cc(-c3ccc(C(=O)O)cc3)c2cn1
InChIInChI=1S/C24H19FN4O3/c1-2-27-24(32)29-21-11-19-20(13-28-21)17(14-5-7-15(8-6-14)23(30)31)10-18(22(19)25)16-4-3-9-26-12-16/h3-13H,2H2,1H3,(H,30,31)(H2,27,28,29,32)
InChIKeyYNVHKPSQVSGMCE-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.94
Rot. Bonds5

About 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid

4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid (PubChem CID 53492349) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid
PubChem CID53492349
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid
SMILESCCNC(=O)Nc1cc2c(F)c(-c3cccnc3)cc(-c3ccc(C(=O)O)cc3)c2cn1
InChIInChI=1S/C24H19FN4O3/c1-2-27-24(32)29-21-11-19-20(13-28-21)17(14-5-7-15(8-6-14)23(30)31)10-18(22(19)25)16-4-3-9-26-12-16/h3-13H,2H2,1H3,(H,30,31)(H2,27,28,29,32)
InChIKeyYNVHKPSQVSGMCE-UHFFFAOYSA-N
XLogP4.94
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid?
The IUPAC name of 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid (CID 53492349) is 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid.
What is the SMILES notation for 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid?
The canonical SMILES for 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid is CCNC(=O)Nc1cc2c(F)c(-c3cccnc3)cc(-c3ccc(C(=O)O)cc3)c2cn1.
What is the InChIKey of 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid?
The InChIKey is YNVHKPSQVSGMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-2-27-24(32)29-21-11-19-20(13-28-21)17(14-5-7-15(8-6-14)23(30)31)10-18(22(19)25)16-4-3-9-26-12-16/h3-13H,2H2,1H3,(H,30,31)(H2,27,28,29,32).
What are the key properties of 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid?
4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid has a molecular weight of 430.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid is sourced from PubChem (CID 53492349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).