2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C20H16F3N9O2 — CID 66802585

IUPAC2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C20H16F3N9O2/c1-32(11-6-3-2-4-7-11)19-29-14(28-18(24)30-19)15-27-17(34-31-15)13-12(8-5-9-25-13)16(33)26-10-20(21,22)23/h2-9H,10H2,1H3,(H,26,33)(H2,24,28,29,30)
InChIKeyXFVHSAGIAGGXNQ-UHFFFAOYSA-N
MW471.40 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 66802585) has the molecular formula C20H16F3N9O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID66802585
Molecular FormulaC20H16F3N9O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(=O)NCC(F)(F)F)n2)n1
InChIInChI=1S/C20H16F3N9O2/c1-32(11-6-3-2-4-7-11)19-29-14(28-18(24)30-19)15-27-17(34-31-15)13-12(8-5-9-25-13)16(33)26-10-20(21,22)23/h2-9H,10H2,1H3,(H,26,33)(H2,24,28,29,30)
InChIKeyXFVHSAGIAGGXNQ-UHFFFAOYSA-N
XLogP2.63
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 66802585) is 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ncccc3C(=O)NCC(F)(F)F)n2)n1.
What is the InChIKey of 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is XFVHSAGIAGGXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N9O2/c1-32(11-6-3-2-4-7-11)19-29-14(28-18(24)30-19)15-27-17(34-31-15)13-12(8-5-9-25-13)16(33)26-10-20(21,22)23/h2-9H,10H2,1H3,(H,26,33)(H2,24,28,29,30).
What are the key properties of 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66802585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).