3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)

C25H15F7N6O4 — CID 87642434

IUPAC3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H13FN6.2C2HF3O2/c1-11-4-5-12(9-23)16(17(11)22)21-27-18-13-6-8-24-10-15(13)26-20-14(19(18)28-21)3-2-7-25-20;2*3-2(4,5)1(6)7/h2-8,10H,1H3,(H,25,26)(H,27,28);2*(H,6,7)
InChIKeyBEMAYIVCWMEFRV-UHFFFAOYSA-N
MW596.42 g/mol
LogP5.84
Rot. Bonds1

About 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87642434) has the molecular formula C25H15F7N6O4 and a molecular weight of 596.42 g/mol. Its IUPAC name is 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87642434
Molecular FormulaC25H15F7N6O4
Molecular Weight596.42 g/mol
Exact Mass596.10
IUPAC Name3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H13FN6.2C2HF3O2/c1-11-4-5-12(9-23)16(17(11)22)21-27-18-13-6-8-24-10-15(13)26-20-14(19(18)28-21)3-2-7-25-20;2*3-2(4,5)1(6)7/h2-8,10H,1H3,(H,25,26)(H,27,28);2*(H,6,7)
InChIKeyBEMAYIVCWMEFRV-UHFFFAOYSA-N
XLogP5.84
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.42
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-methoxy-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87642981
4-phenyl-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)
CID 87191149
5-(1-cyanoethoxy)-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87197226
4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87644762
3-chloro-2-(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-octaen-4-yl)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87644685
4-(6-chloro-2-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;tris(2,2,2-trifluoroacetic acid)
CID 160921115
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
4-(2,6-dichloro-4-propan-2-ylsulfonylphenyl)-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)
CID 89306720
4-(3-chloro-4-fluorophenyl)-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)
CID 87197262
4-(2,4,5-trimethylphenyl)-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 66887044
4-(4-fluoro-2-methylphenyl)-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 66886628
4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-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 66886575

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87642434) is 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BEMAYIVCWMEFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN6.2C2HF3O2/c1-11-4-5-12(9-23)16(17(11)22)21-27-18-13-6-8-24-10-15(13)26-20-14(19(18)28-21)3-2-7-25-20;2*3-2(4,5)1(6)7/h2-8,10H,1H3,(H,25,26)(H,27,28);2*(H,6,7).
What are the key properties of 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.42 g/mol, XLogP of 5.84, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-2-(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-octaen-4-yl)benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87642434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).