4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C23H19FN6O3 — CID 46225455

IUPAC4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN6O3/c1-14-10-18(11-20(26-14)22(31)25-12-15-4-8-19(24)9-5-15)21-27-29-30(28-21)13-16-2-6-17(7-3-16)23(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,32,33)
InChIKeyHYCDSMAFYDBXIZ-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.86
Rot. Bonds7

About 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225455) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225455
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN6O3/c1-14-10-18(11-20(26-14)22(31)25-12-15-4-8-19(24)9-5-15)21-27-29-30(28-21)13-16-2-6-17(7-3-16)23(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,32,33)
InChIKeyHYCDSMAFYDBXIZ-UHFFFAOYSA-N
XLogP2.86
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225455) is 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is HYCDSMAFYDBXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-14-10-18(11-20(26-14)22(31)25-12-15-4-8-19(24)9-5-15)21-27-29-30(28-21)13-16-2-6-17(7-3-16)23(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,32,33).
What are the key properties of 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 446.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).