4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C23H18F2N6O3 — CID 46225474

IUPAC4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C23H18F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h2-10H,11-12H2,1H3,(H,26,32)(H,33,34)
InChIKeyDDIZQGYTODZYGV-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.00
Rot. Bonds7

About 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225474) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225474
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C23H18F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h2-10H,11-12H2,1H3,(H,26,32)(H,33,34)
InChIKeyDDIZQGYTODZYGV-UHFFFAOYSA-N
XLogP3.00
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.00
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]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225474) is 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(3,4-difluorophenyl)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)c(F)c2)n1.
What is the InChIKey of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is DDIZQGYTODZYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h2-10H,11-12H2,1H3,(H,26,32)(H,33,34).
What are the key properties of 4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(3,4-difluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 464.43 g/mol, XLogP of 3.00, 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]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).