N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile

C38H26F6N12O2 — CID 118094975

IUPACN-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile
SMILESCNc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1.N#Cc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C19H11F3N6O/c1-23-18-26-14-4-2-3-5-15(14)28(18)17-11-24-10-16(27-17)25-12-6-8-13(9-7-12)29-19(20,21)22;20-19(21,22)29-13-7-5-12(6-8-13)25-16-10-24-11-18(27-16)28-15-4-2-1-3-14(15)26-17(28)9-23/h2-11H,1H3,(H,23,26)(H,25,27);1-8,10-11H,(H,25,27)
InChIKeyKDURYZVKXRHYLC-UHFFFAOYSA-N
MW796.70 g/mol
LogP8.83
Rot. Bonds9

About N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile

N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile (PubChem CID 118094975) has the molecular formula C38H26F6N12O2 and a molecular weight of 796.70 g/mol. Its IUPAC name is N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile.

Molecular Properties

Compound NameN-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile
PubChem CID118094975
Molecular FormulaC38H26F6N12O2
Molecular Weight796.70 g/mol
Exact Mass796.22
IUPAC NameN-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile
SMILESCNc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1.N#Cc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C19H11F3N6O/c1-23-18-26-14-4-2-3-5-15(14)28(18)17-11-24-10-16(27-17)25-12-6-8-13(9-7-12)29-19(20,21)22;20-19(21,22)29-13-7-5-12(6-8-13)25-16-10-24-11-18(27-16)28-15-4-2-1-3-14(15)26-17(28)9-23/h2-11H,1H3,(H,23,26)(H,25,27);1-8,10-11H,(H,25,27)
InChIKeyKDURYZVKXRHYLC-UHFFFAOYSA-N
XLogP8.83
TPSA165.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.70
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile?
The IUPAC name of N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile (CID 118094975) is N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile.
What is the SMILES notation for N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile?
The canonical SMILES for N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile is CNc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1.N#Cc1nc2ccccc2n1-c1cncc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile?
The InChIKey is KDURYZVKXRHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O.C19H11F3N6O/c1-23-18-26-14-4-2-3-5-15(14)28(18)17-11-24-10-16(27-17)25-12-6-8-13(9-7-12)29-19(20,21)22;20-19(21,22)29-13-7-5-12(6-8-13)25-16-10-24-11-18(27-16)28-15-4-2-1-3-14(15)26-17(28)9-23/h2-11H,1H3,(H,23,26)(H,25,27);1-8,10-11H,(H,25,27).
What are the key properties of N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile?
N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile has a molecular weight of 796.70 g/mol, XLogP of 8.83, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazol-2-amine;1-[6-[4-(trifluoromethoxy)anilino]pyrazin-2-yl]benzimidazole-2-carbonitrile is sourced from PubChem (CID 118094975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).