3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate

C33H28F4N10O4 — CID 69095592

IUPAC3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C17H15F2N5O2.C16H13F2N5O2/c1-10-4-5-14(20-9-10)11-6-12(15(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9H,1-3H3;3-8H,1-2H3,(H,24,25)
InChIKeyGKIHTTUYGBDGEA-UHFFFAOYSA-N
MW704.65 g/mol
LogP5.77
Rot. Bonds8

About 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate

3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 69095592) has the molecular formula C33H28F4N10O4 and a molecular weight of 704.65 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID69095592
Molecular FormulaC33H28F4N10O4
Molecular Weight704.65 g/mol
Exact Mass704.22
IUPAC Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C17H15F2N5O2.C16H13F2N5O2/c1-10-4-5-14(20-9-10)11-6-12(15(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9H,1-3H3;3-8H,1-2H3,(H,24,25)
InChIKeyGKIHTTUYGBDGEA-UHFFFAOYSA-N
XLogP5.77
TPSA176.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (CID 69095592) is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is GKIHTTUYGBDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O2.C16H13F2N5O2/c1-10-4-5-14(20-9-10)11-6-12(15(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9H,1-3H3;3-8H,1-2H3,(H,24,25).
What are the key properties of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 704.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 69095592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).