N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C30H30F3N7O2 — CID 130437262

About N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 130437262) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 130437262
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
• SMILES: CC1(CCC(=O)NCc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)cc2)N=N1
• InChI: InChI=1S/C30H30F3N7O2/c1-29(37-38-29)14-11-26(41)34-18-19-5-7-22(8-6-19)35-28(42)40-23-12-15-39(16-13-23)25-10-9-24(36-27(25)40)20-3-2-4-21(17-20)30(31,32)33/h2-10,17,23H,11-16,18H2,1H3,(H,34,41)(H,35,42)
• InChIKey: HGAYDAXDSADMRG-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 130437262) is N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is CC1(CCC(=O)NCc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CCC3CC4)cc2)N=N1.

What is the InChIKey of N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The InChIKey is HGAYDAXDSADMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-29(37-38-29)14-11-26(41)34-18-19-5-7-22(8-6-19)35-28(42)40-23-12-15-39(16-13-23)25-10-9-24(36-27(25)40)20-3-2-4-21(17-20)30(31,32)33/h2-10,17,23H,11-16,18H2,1H3,(H,34,41)(H,35,42).

What are the key properties of N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?

N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(3-methyldiazirin-3-yl)propanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130437262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).