N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C29H22F6N8O4 — CID 175718233

About N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175718233) has the molecular formula C29H22F6N8O4 and a molecular weight of 660.54 g/mol. Its IUPAC name is N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175718233
• Molecular Formula: C29H22F6N8O4
• Molecular Weight: 660.54 g/mol
• Exact Mass: 660.17
• IUPAC Name: N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N=c2ncc3cc(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)ccc4C)c4n(c-3n2)CCN4)on1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H21F3N8O2.C2HF3O2/c1-14-3-4-18(34-25(39)21-11-17(5-6-31-21)27(28,29)30)12-19(14)20-10-16-13-33-26(35-22-9-15(2)37-40-22)36-23(16)38-8-7-32-24(20)38;3-2(4,5)1(6)7/h3-6,9-13,32H,7-8H2,1-2H3,(H,34,39);(H,6,7)
• InChIKey: NFYOUUUBRMVONA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 160.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175718233) is N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(N=c2ncc3cc(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)ccc4C)c4n(c-3n2)CCN4)on1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NFYOUUUBRMVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O2.C2HF3O2/c1-14-3-4-18(34-25(39)21-11-17(5-6-31-21)27(28,29)30)12-19(14)20-10-16-13-33-26(35-22-9-15(2)37-40-22)36-23(16)38-8-7-32-24(20)38;3-2(4,5)1(6)7/h3-6,9-13,32H,7-8H2,1-2H3,(H,34,39);(H,6,7).

What are the key properties of N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 660.54 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-yl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175718233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).