4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid

C23H22FN3O3 — CID 69244531

IUPAC4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H22FN3O3/c1-15-12-19(20(24)7-4-16-2-5-18(6-3-16)23(29)30)13-21(27-15)22(28)26-14-17-8-10-25-11-9-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyMTHQJRBQFPIZOO-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.06
Rot. Bonds8

About 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid

4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid (PubChem CID 69244531) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
PubChem CID69244531
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H22FN3O3/c1-15-12-19(20(24)7-4-16-2-5-18(6-3-16)23(29)30)13-21(27-15)22(28)26-14-17-8-10-25-11-9-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyMTHQJRBQFPIZOO-UHFFFAOYSA-N
XLogP4.06
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid (CID 69244531) is 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)cc2)cc(C(=O)NCc2ccncc2)n1.
What is the InChIKey of 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
The InChIKey is MTHQJRBQFPIZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-15-12-19(20(24)7-4-16-2-5-18(6-3-16)23(29)30)13-21(27-15)22(28)26-14-17-8-10-25-11-9-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid?
4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69244531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).