N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide

C25H25F3N4O4 — CID 160753957

About N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide

N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide (PubChem CID 160753957) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
• PubChem CID: 160753957
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
• SMILES: C=C(N)c1cc(NC(=O)c2cnc(C(C)(C)C)cc2Oc2ccc(OC(F)(F)F)cc2OC)ccn1
• InChI: InChI=1S/C25H25F3N4O4/c1-14(29)18-10-15(8-9-30-18)32-23(33)17-13-31-22(24(2,3)4)12-20(17)35-19-7-6-16(11-21(19)34-5)36-25(26,27)28/h6-13H,1,29H2,2-5H3,(H,30,32,33)
• InChIKey: DWJUEHUPQDAAHK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide?

The IUPAC name of N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide (CID 160753957) is N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide is C=C(N)c1cc(NC(=O)c2cnc(C(C)(C)C)cc2Oc2ccc(OC(F)(F)F)cc2OC)ccn1.

What is the InChIKey of N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide?

The InChIKey is DWJUEHUPQDAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-14(29)18-10-15(8-9-30-18)32-23(33)17-13-31-22(24(2,3)4)12-20(17)35-19-7-6-16(11-21(19)34-5)36-25(26,27)28/h6-13H,1,29H2,2-5H3,(H,30,32,33).

What are the key properties of N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide?

N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-aminoethenyl)-4-pyridinyl]-6-tert-butyl-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 160753957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).