(9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H25F3N8O — CID 163864957

About (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 163864957) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 163864957
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: NCC1=CN(c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)NN1
• InChI: InChI=1S/C26H25F3N8O/c27-26(28,29)17-4-1-3-16(11-17)22-7-8-23-24(32-22)37(21-9-10-35(23)15-21)25(38)31-18-5-2-6-20(12-18)36-14-19(13-30)33-34-36/h1-8,11-12,14,21,33-34H,9-10,13,15,30H2,(H,31,38)/t21-/m0/s1
• InChIKey: PFVSLVBAEKNVHR-NRFANRHFSA-N
• XLogP: 4.03
• TPSA: 101.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 163864957) is (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is NCC1=CN(c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)NN1.

What is the InChIKey of (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is PFVSLVBAEKNVHR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F3N8O/c27-26(28,29)17-4-1-3-16(11-17)22-7-8-23-24(32-22)37(21-9-10-35(23)15-21)25(38)31-18-5-2-6-20(12-18)36-14-19(13-30)33-34-36/h1-8,11-12,14,21,33-34H,9-10,13,15,30H2,(H,31,38)/t21-/m0/s1.

What are the key properties of (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 163864957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).