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

C16H13F2N5O2 — CID 66664330

IUPAC3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C16H13F2N5O2/c1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h3-8H,1-2H3,(H,24,25)
InChIKeyYFCCKYDUCPNYDM-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.84
Rot. Bonds4

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

3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (PubChem CID 66664330) has the molecular formula C16H13F2N5O2 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
PubChem CID66664330
Molecular FormulaC16H13F2N5O2
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C16H13F2N5O2/c1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h3-8H,1-2H3,(H,24,25)
InChIKeyYFCCKYDUCPNYDM-UHFFFAOYSA-N
XLogP2.84
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(Pyridin-1-ium-2-ylmethylsulfanyl)tetrazol-1-yl]benzoate
CID 713660
US10273222, Example 117
CID 90406689
US10273222, Example 11
CID 90407067
US10273222, Example 66
CID 90407098
US10273222, Example 23
CID 90407242
US10273222, Example 24
CID 90407307
US10273222, Example 6
CID 90407645
4-(4-Pyrimidin-4-yl-1H-pyrazol-1-yl)benzoic acid
CID 2761141
Methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate
CID 71528647
2-(2-{methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70707220
2-(2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70714026
3-[7-[2-(Dimethylamino)ethyl-methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
CID 172435258

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (CID 66664330) is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid is 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?
The InChIKey is YFCCKYDUCPNYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2/c1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h3-8H,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?
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid has a molecular weight of 345.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 66664330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).