6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid

C16H7F6N5O2 — CID 88909255

IUPAC6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H7F6N5O2/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)12-24-26-13(27-25-12)11-2-1-7(6-23-11)14(28)29/h1-6H,(H,28,29)
InChIKeyMXGBWOIXWHQTPR-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.73
Rot. Bonds3

About 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid

6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (PubChem CID 88909255) has the molecular formula C16H7F6N5O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
PubChem CID88909255
Molecular FormulaC16H7F6N5O2
Molecular Weight415.25 g/mol
Exact Mass415.05
IUPAC Name6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H7F6N5O2/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)12-24-26-13(27-25-12)11-2-1-7(6-23-11)14(28)29/h1-6H,(H,28,29)
InChIKeyMXGBWOIXWHQTPR-UHFFFAOYSA-N
XLogP3.73
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (CID 88909255) is 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nc1.
What is the InChIKey of 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is MXGBWOIXWHQTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6N5O2/c17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)12-24-26-13(27-25-12)11-2-1-7(6-23-11)14(28)29/h1-6H,(H,28,29).
What are the key properties of 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 415.25 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3,5-bis(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 88909255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).