bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C23H13F9N6O4 — CID 159944308

IUPACbis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11F3N6.2C2HF3O2/c20-19(21,22)14-4-3-10(8-25-14)17-27-15-11-5-7-23-9-13(11)26-18-12(16(15)28-17)2-1-6-24-18;2*3-2(4,5)1(6)7/h1-9H,(H,24,26)(H,27,28);2*(H,6,7)
InChIKeyOBHGWXYYVOQYET-UHFFFAOYSA-N
MW608.38 g/mol
LogP5.94
Rot. Bonds1

About bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 159944308) has the molecular formula C23H13F9N6O4 and a molecular weight of 608.38 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID159944308
Molecular FormulaC23H13F9N6O4
Molecular Weight608.38 g/mol
Exact Mass608.09
IUPAC Namebis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H11F3N6.2C2HF3O2/c20-19(21,22)14-4-3-10(8-25-14)17-27-15-11-5-7-23-9-13(11)26-18-12(16(15)28-17)2-1-6-24-18;2*3-2(4,5)1(6)7/h1-9H,(H,24,26)(H,27,28);2*(H,6,7)
InChIKeyOBHGWXYYVOQYET-UHFFFAOYSA-N
XLogP5.94
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 159944308) is bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is FC(F)(F)c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is OBHGWXYYVOQYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6.2C2HF3O2/c20-19(21,22)14-4-3-10(8-25-14)17-27-15-11-5-7-23-9-13(11)26-18-12(16(15)28-17)2-1-6-24-18;2*3-2(4,5)1(6)7/h1-9H,(H,24,26)(H,27,28);2*(H,6,7).
What are the key properties of bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 608.38 g/mol, XLogP of 5.94, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);4-[6-(trifluoromethyl)-3-pyridinyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 159944308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).