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

C17H15F2N5O2 — CID 66664038

IUPACmethyl 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
InChIInChI=1S/C17H15F2N5O2/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/h4-9H,1-3H3
InChIKeyOFWXBKXBFNUBSN-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.93
Rot. Bonds4

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

methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 66664038) has the molecular formula C17H15F2N5O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID66664038
Molecular FormulaC17H15F2N5O2
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Namemethyl 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
InChIInChI=1S/C17H15F2N5O2/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/h4-9H,1-3H3
InChIKeyOFWXBKXBFNUBSN-UHFFFAOYSA-N
XLogP2.93
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate (CID 66664038) is methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for 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.
What is the InChIKey of methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is OFWXBKXBFNUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O2/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/h4-9H,1-3H3.
What are the key properties of methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate?
methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 359.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 66664038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).