4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C22H16F2N6O3 — CID 46225437

IUPAC4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)c(F)c4)c3)n2)cc1
InChIInChI=1S/C22H16F2N6O3/c23-17-6-3-14(9-18(17)24)11-26-21(31)19-10-16(7-8-25-19)20-27-29-30(28-20)12-13-1-4-15(5-2-13)22(32)33/h1-10H,11-12H2,(H,26,31)(H,32,33)
InChIKeySPWCOBSWFOORCI-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.69
Rot. Bonds7

About 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225437) has the molecular formula C22H16F2N6O3 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225437
Molecular FormulaC22H16F2N6O3
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Name4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)c(F)c4)c3)n2)cc1
InChIInChI=1S/C22H16F2N6O3/c23-17-6-3-14(9-18(17)24)11-26-21(31)19-10-16(7-8-25-19)20-27-29-30(28-20)12-13-1-4-15(5-2-13)22(32)33/h1-10H,11-12H2,(H,26,31)(H,32,33)
InChIKeySPWCOBSWFOORCI-UHFFFAOYSA-N
XLogP2.69
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225437) is 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)c(F)c4)c3)n2)cc1.
What is the InChIKey of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is SPWCOBSWFOORCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O3/c23-17-6-3-14(9-18(17)24)11-26-21(31)19-10-16(7-8-25-19)20-27-29-30(28-20)12-13-1-4-15(5-2-13)22(32)33/h1-10H,11-12H2,(H,26,31)(H,32,33).
What are the key properties of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 450.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).