1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C32H20F6N6O4 — CID 158451075

IUPAC1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc2c1ccn2-c1ccc(-c2nc(-c3ccccn3)cn2-c2cccnc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H18N6.2C2HF3O2/c29-17-21-5-3-8-27-24(21)13-16-33(27)22-11-9-20(10-12-22)28-32-26(25-7-1-2-15-31-25)19-34(28)23-6-4-14-30-18-23;2*3-2(4,5)1(6)7/h1-16,18-19H;2*(H,6,7)
InChIKeyHDZKATWXFVWMTH-UHFFFAOYSA-N
MW666.54 g/mol
LogP7.08
Rot. Bonds4

About 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)

1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158451075) has the molecular formula C32H20F6N6O4 and a molecular weight of 666.54 g/mol. Its IUPAC name is 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID158451075
Molecular FormulaC32H20F6N6O4
Molecular Weight666.54 g/mol
Exact Mass666.15
IUPAC Name1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cccc2c1ccn2-c1ccc(-c2nc(-c3ccccn3)cn2-c2cccnc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H18N6.2C2HF3O2/c29-17-21-5-3-8-27-24(21)13-16-33(27)22-11-9-20(10-12-22)28-32-26(25-7-1-2-15-31-25)19-34(28)23-6-4-14-30-18-23;2*3-2(4,5)1(6)7/h1-16,18-19H;2*(H,6,7)
InChIKeyHDZKATWXFVWMTH-UHFFFAOYSA-N
XLogP7.08
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.54
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-pyridin-2-yl-1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]benzimidazole
CID 25031832
1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 160804799
3-[4-[1-(6-methyl-3-pyridinyl)-4-pyridin-2-ylimidazol-2-yl]phenyl]imidazo[4,5-b]pyridine
CID 25031923
4-(1,2-diphenylimidazol-4-yl)benzonitrile
CID 134854362
2-[2-(4-bromo-2-fluorophenyl)-1-pyridin-3-ylimidazol-4-yl]pyridine
CID 59706938
2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-thiazole
CID 25031548
6-(2,6-dipyridin-2-yl-4-pyridinyl)-3-(2-pyridin-4-ylpyrimidin-5-yl)pyrrolo[2,3-c]carbazole
CID 123202086
6-(6-pyridin-2-yl-2-pyridinyl)-3-(6-pyridin-3-yl-2-pyridinyl)pyrrolo[2,3-c]carbazole
CID 123972055
8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 117078512
2-[(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)amino]benzonitrile
CID 22319143
(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 68670040
3-phenyl-9-(2-phenylpyrimidin-5-yl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(4-pyridin-2-ylphenyl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(6-pyridin-3-yl-2-pyridinyl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(2-pyridin-3-ylpyrimidin-4-yl)pyrrolo[3,2-b]carbazole
CID 159630059

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 158451075) is 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc2c1ccn2-c1ccc(-c2nc(-c3ccccn3)cn2-c2cccnc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HDZKATWXFVWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6.2C2HF3O2/c29-17-21-5-3-8-27-24(21)13-16-33(27)22-11-9-20(10-12-22)28-32-26(25-7-1-2-15-31-25)19-34(28)23-6-4-14-30-18-23;2*3-2(4,5)1(6)7/h1-16,18-19H;2*(H,6,7).
What are the key properties of 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.54 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158451075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).