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

C30H19F3N10O4 — CID 90693491

IUPAC6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)nc1
InChIInChI=1S/C16H10F3N5O2.C14H9N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26;20-14(21)10-6-7-11(15-8-10)13-18-16-12(17-19-13)9-4-2-1-3-5-9/h2-7H,1H3,(H,25,26);1-8H,(H,20,21)
InChIKeyFKIXQPJTUNGPCZ-UHFFFAOYSA-N
MW640.54 g/mol
LogP4.71
Rot. Bonds6

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

6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid (PubChem CID 90693491) has the molecular formula C30H19F3N10O4 and a molecular weight of 640.54 g/mol. Its IUPAC name is 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid
PubChem CID90693491
Molecular FormulaC30H19F3N10O4
Molecular Weight640.54 g/mol
Exact Mass640.15
IUPAC Name6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid
SMILESCc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)nc1
InChIInChI=1S/C16H10F3N5O2.C14H9N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26;20-14(21)10-6-7-11(15-8-10)13-18-16-12(17-19-13)9-4-2-1-3-5-9/h2-7H,1H3,(H,25,26);1-8H,(H,20,21)
InChIKeyFKIXQPJTUNGPCZ-UHFFFAOYSA-N
XLogP4.71
TPSA203.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid (CID 90693491) is 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid is Cc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)nc1.
What is the InChIKey of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid?
The InChIKey is FKIXQPJTUNGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O2.C14H9N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26;20-14(21)10-6-7-11(15-8-10)13-18-16-12(17-19-13)9-4-2-1-3-5-9/h2-7H,1H3,(H,25,26);1-8H,(H,20,21).
What are the key properties of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid?
6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid has a molecular weight of 640.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 90693491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).