4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid

C25H19FN2O4 — CID 169102494

IUPAC4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3F)cn2)c2ccccc2c1O
InChIInChI=1S/C25H19FN2O4/c1-28(2)24(30)20-12-19(17-5-3-4-6-18(17)23(20)29)22-10-8-15(13-27-22)16-9-7-14(25(31)32)11-21(16)26/h3-13,29H,1-2H3,(H,31,32)
InChIKeyKHUMRJOLMPHKAR-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.81
Rot. Bonds4

About 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid

4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid (PubChem CID 169102494) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid
PubChem CID169102494
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3F)cn2)c2ccccc2c1O
InChIInChI=1S/C25H19FN2O4/c1-28(2)24(30)20-12-19(17-5-3-4-6-18(17)23(20)29)22-10-8-15(13-27-22)16-9-7-14(25(31)32)11-21(16)26/h3-13,29H,1-2H3,(H,31,32)
InChIKeyKHUMRJOLMPHKAR-UHFFFAOYSA-N
XLogP4.81
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid (CID 169102494) is 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid is CN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3F)cn2)c2ccccc2c1O.
What is the InChIKey of 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid?
The InChIKey is KHUMRJOLMPHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-28(2)24(30)20-12-19(17-5-3-4-6-18(17)23(20)29)22-10-8-15(13-27-22)16-9-7-14(25(31)32)11-21(16)26/h3-13,29H,1-2H3,(H,31,32).
What are the key properties of 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid?
4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid has a molecular weight of 430.44 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid is sourced from PubChem (CID 169102494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).