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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Related Compounds

3''''-Fluoro-5''''-(5-pyridin-2-yl-tetrazol-2-yl)-biphenyl-3-carboxylic acid methyl ester
CID 44395605
3''''-(5-Pyridin-2-yl-tetrazol-2-yl)-biphenyl-2-carboxylic acid methyl ester
CID 44395609
Methyl 3-[3-(5-pyridin-2-yltetrazol-2-yl)phenyl]benzoate
CID 44395559
Methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate
CID 71528647
Ethyl 1-phenyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxylate
CID 134853502
Methyl 3-[6-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
CID 11596011
2-[6-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 18700854
2-[6-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 18701313
2-[6-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]pyridin-3-yl]benzoic acid
CID 19383200
Methyl 3-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]benzoate
CID 20595876
Methyl 4-(8-(3-(trifluoromethyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)benzoate
CID 44554495
2-Fluoro-5-(5-isopropyl-tetrazol-1-yl)-3-(5-methyl-pyridin-2-yl)-benzoic acid
CID 57749793

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).